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1174020-39-3 molecular structure
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tert-butyl (4R)-4-hydroxyazepane-1-carboxylate

ChemBase ID: 799400
Molecular Formular: C11H21NO3
Molecular Mass: 215.28934
Monoisotopic Mass: 215.15214354
SMILES and InChIs

SMILES:
N1(CC[C@@H](CCC1)O)C(=O)OC(C)(C)C
Canonical SMILES:
O[C@@H]1CCCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKey:
CRFSWDBNKHNGGA-SECBINFHSA-N

Cite this record

CBID:799400 http://www.chembase.cn/molecule-799400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (4R)-4-hydroxyazepane-1-carboxylate
IUPAC Traditional name
tert-butyl (4R)-4-hydroxyazepane-1-carboxylate
Synonyms
(R)-tert-butyl 4-hydroxyazepane-1-carboxylate
CAS Number
1174020-39-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13967 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13967 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.217455  H Acceptors
H Donor LogD (pH = 5.5) 0.92573684 
LogD (pH = 7.4) 0.92573684  Log P 0.92573684 
Molar Refractivity 58.0574 cm3 Polarizability 22.806097 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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