1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid

C12H12ClNO4 — CID 116819510

IUPAC1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-2-1-3-10(6-9)18-12(17)14-5-4-8(7-14)11(15)16/h1-3,6,8H,4-5,7H2,(H,15,16)
InChIKeyZANNQUJDESDOKQ-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.25
Rot. Bonds2

About 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid

1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid (PubChem CID 116819510) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
PubChem CID116819510
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-2-1-3-10(6-9)18-12(17)14-5-4-8(7-14)11(15)16/h1-3,6,8H,4-5,7H2,(H,15,16)
InChIKeyZANNQUJDESDOKQ-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531
1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 91840541
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703485
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
phenyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 141023786
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid (CID 116819510) is 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Oc2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid?
The InChIKey is ZANNQUJDESDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-2-1-3-10(6-9)18-12(17)14-5-4-8(7-14)11(15)16/h1-3,6,8H,4-5,7H2,(H,15,16).
What are the key properties of 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid?
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 116819510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).