3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid

C14H18ClNO2 — CID 117002604

IUPAC3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-10-2-4-12(15)8-13(10)16-7-6-11(9-16)3-5-14(17)18/h2,4,8,11H,3,5-7,9H2,1H3,(H,17,18)
InChIKeyLNJTVBSIBADOFP-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.34
Rot. Bonds4

About 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 117002604) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID117002604
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-10-2-4-12(15)8-13(10)16-7-6-11(9-16)3-5-14(17)18/h2,4,8,11H,3,5-7,9H2,1H3,(H,17,18)
InChIKeyLNJTVBSIBADOFP-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid
CID 63083625
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
CID 82877917
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
CID 117002672
2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
CID 66666792
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid (CID 117002604) is 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid is Cc1ccc(Cl)cc1N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is LNJTVBSIBADOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-2-4-12(15)8-13(10)16-7-6-11(9-16)3-5-14(17)18/h2,4,8,11H,3,5-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 117002604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).