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1310278-53-5 molecular structure
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2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopyrrolidine-1-carboxylate

ChemBase ID: 289066
Molecular Formular: C15H26N2O9
Molecular Mass: 378.37494
Monoisotopic Mass: 378.16383042
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

Cite this record

CBID:289066 http://www.chembase.cn/molecule-289066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopyrrolidine-1-carboxylate
IUPAC Traditional name
citro tert-butyl 3-aminopyrrolidine-1-carboxylate
Synonyms
tert-Butyl 3-aminopyrrolidine-1-carboxylate 2-hydroxypropane-1,2,3-tricarboxylate
CAS Number
1310278-53-5
MDL Number
MFCD16294163
PubChem SID
180674597
PubChem CID
53484679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215998 Please log in.
Data Source Data ID
PubChem 53484679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.73314  LogD (pH = 7.4) -1.7008487 
Log P 0.24153264  Molar Refractivity 50.2049 cm3
Polarizability 20.017399 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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