1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C13H16ClNO2 — CID 122036514

IUPAC1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)cc(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16ClNO2/c1-9-5-10(7-11(14)6-9)8-15-4-2-3-12(15)13(16)17/h5-7,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyLMGDBHWVUZRVJR-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.70
Rot. Bonds3

About 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122036514) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122036514
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)cc(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16ClNO2/c1-9-5-10(7-11(14)6-9)8-15-4-2-3-12(15)13(16)17/h5-7,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyLMGDBHWVUZRVJR-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426307
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 122036514) is 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1cc(Cl)cc(CN2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMGDBHWVUZRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-5-10(7-11(14)6-9)8-15-4-2-3-12(15)13(16)17/h5-7,12H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122036514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).