3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H17NO2 — CID 63141083

IUPAC3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H17NO2/c1-10-3-2-4-11(7-10)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyDHUCDCIWEVCHAY-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.60
Rot. Bonds3

About 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63141083) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63141083
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H17NO2/c1-10-3-2-4-11(7-10)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyDHUCDCIWEVCHAY-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
4-benzylpiperidine-4-carboxylic acid
CID 18365178
(3R)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 95851404
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140571
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
3-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 79426364
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
2-(3-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982052

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63141083) is 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is Cc1cccc(CC2(C(=O)O)CCNC2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DHUCDCIWEVCHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-3-2-4-11(7-10)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).