3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H17ClN2O2 — CID 107321061

IUPAC3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2CCC(N)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-9-2-3-10(6-11(9)14)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18)
InChIKeyFUGCYXQYKNDEQO-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.64
Rot. Bonds3

About 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321061) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321061
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2CCC(N)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-9-2-3-10(6-11(9)14)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18)
InChIKeyFUGCYXQYKNDEQO-UHFFFAOYSA-N
XLogP1.64
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107325039
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324529
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107321061) is 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CN2CCC(N)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FUGCYXQYKNDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9-2-3-10(6-11(9)14)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).