3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid

C12H13ClN2O3 — CID 107323378

IUPAC3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18)
InChIKeyGINXIUIJKSIPKJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.97
Rot. Bonds2

About 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323378) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323378
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18)
InChIKeyGINXIUIJKSIPKJ-UHFFFAOYSA-N
XLogP0.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323592
3-amino-1-(5-chloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107322971
3-amino-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 107322916
3-amino-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323231
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323452
3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323260
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid (CID 107323378) is 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GINXIUIJKSIPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18).
What are the key properties of 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).