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tert-butyl N-[(1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
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ChemBase ID:
136200
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Molecular Formular:
C15H21NO3
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Molecular Mass:
263.33214
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Monoisotopic Mass:
263.15214354
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SMILES and InChIs
SMILES:
CC(C)(C)OC(=O)N[C@H]1CCc2ccccc2[C@@H]1O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CCc2c([C@@H]1O)cccc2
InChI:
InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-7,12-13,17H,8-9H2,1-3H3,(H,16,18)/t12-,13-/m0/s1
InChIKey:
RLWZMXCQUSZXSY-STQMWFEESA-N
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Cite this record
CBID:136200 http://www.chembase.cn/molecule-136200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-[(1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
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IUPAC Traditional name
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tert-butyl N-[(1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
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Synonyms
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(1S,2S)-2-(Boc-amino)-1-hydroxy-1,2,3,4-tetrahydronaphthalene
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(1S,2S)-trans-2-(Boc-amino)-1,2,3,4-tetrahydro-1-naphthol
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(1S,2S)-2-(Boc-氨基)-1-羟基-1,2,3,4-四氢化萘
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(1S,2S)-反式-2-(Boc-氨基)-1,2,3,4-四氢-1-萘酚
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.686924
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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2.5050008
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LogD (pH = 7.4)
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2.5050008
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Log P
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2.5050008
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Molar Refractivity
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72.9477 cm3
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Polarizability
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28.687422 Å3
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Polar Surface Area
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58.56 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent