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436811-12-0 molecular structure
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4-(2-carbamoylpyrrolidin-1-yl)-4-oxobutanoic acid

ChemBase ID: 11427
Molecular Formular: C9H14N2O4
Molecular Mass: 214.21846
Monoisotopic Mass: 214.09535694
SMILES and InChIs

SMILES:
N1(C(CCC1)C(=O)N)C(=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCC(=O)N1CCCC1C(=O)N
InChI:
InChI=1S/C9H14N2O4/c10-9(15)6-2-1-5-11(6)7(12)3-4-8(13)14/h6H,1-5H2,(H2,10,15)(H,13,14)
InChIKey:
VMMYUYRUQLEWTR-UHFFFAOYSA-N

Cite this record

CBID:11427 http://www.chembase.cn/molecule-11427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-carbamoylpyrrolidin-1-yl)-4-oxobutanoic acid
IUPAC Traditional name
4-(2-carbamoylpyrrolidin-1-yl)-4-oxobutanoic acid
Synonyms
4-(2-Carbamoyl-pyrrolidin-1-yl)-4-oxo-butyric acid
CAS Number
436811-12-0
MDL Number
MFCD03043658
PubChem SID
160974734
PubChem CID
3146115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008378 external link Add to cart Please log in.
Data Source Data ID
PubChem 3146115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.250716  H Acceptors
H Donor LogD (pH = 5.5) -2.7400897 
LogD (pH = 7.4) -4.4675956  Log P -1.469279 
Molar Refractivity 50.3457 cm3 Polarizability 19.678495 Å3
Polar Surface Area 100.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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