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2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopyrrolidine-1-carboxylate
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ChemBase ID:
289066
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Molecular Formular:
C15H26N2O9
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Molecular Mass:
378.37494
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Monoisotopic Mass:
378.16383042
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SMILES and InChIs
SMILES:
O=C(N1CC(N)CC1)OC(C)(C)C.O=C(CC(C(=O)O)(O)CC(=O)O)O
Canonical SMILES:
NC1CCN(C1)C(=O)OC(C)(C)C.OC(=O)CC(C(=O)O)(CC(=O)O)O
InChI:
InChI=1S/C9H18N2O2.C6H8O7/c1-9(2,3)13-8(12)11-5-4-7(10)6-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h7H,4-6,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey:
CFUMDLIQNLTSLJ-UHFFFAOYSA-N
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Cite this record
CBID:289066 http://www.chembase.cn/molecule-289066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopyrrolidine-1-carboxylate
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IUPAC Traditional name
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citro tert-butyl 3-aminopyrrolidine-1-carboxylate
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Synonyms
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tert-Butyl 3-aminopyrrolidine-1-carboxylate 2-hydroxypropane-1,2,3-tricarboxylate
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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
H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-2.73314
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LogD (pH = 7.4)
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-1.7008487
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Log P
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0.24153264
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Molar Refractivity
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50.2049 cm3
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Polarizability
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20.017399 Å3
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Polar Surface Area
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55.56 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent