2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid

C13H14ClNO3 — CID 117422866

IUPAC2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-11-7-9(12(16)13(17)18)3-4-10(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyFWFVRWQYKKCPJF-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.20
Rot. Bonds4

About 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid

2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid (PubChem CID 117422866) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
PubChem CID117422866
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-11-7-9(12(16)13(17)18)3-4-10(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyFWFVRWQYKKCPJF-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
CID 117478260

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid (CID 117422866) is 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(CN2CCCC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The InChIKey is FWFVRWQYKKCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11-7-9(12(16)13(17)18)3-4-10(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid has a molecular weight of 267.71 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117422866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).