2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid

C14H19NO2 — CID 83079953

IUPAC2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCCN2)cc1C
InChIInChI=1S/C14H19NO2/c1-10-4-5-12(8-11(10)2)9-14(13(16)17)6-3-7-15-14/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyBSXBPYZTNATXBL-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.05
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid

2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 83079953) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID83079953
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCCN2)cc1C
InChIInChI=1S/C14H19NO2/c1-10-4-5-12(8-11(10)2)9-14(13(16)17)6-3-7-15-14/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyBSXBPYZTNATXBL-UHFFFAOYSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 46741252
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
(2R)-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 2761943
(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 25030154
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103734
2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106865468
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
2-cyclopropyl-2-[(3,4-dimethylphenyl)methyl]pyrrolidine
CID 66466946
[3-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]methanol
CID 66060227

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 83079953) is 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(CC2(C(=O)O)CCCN2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BSXBPYZTNATXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-5-12(8-11(10)2)9-14(13(16)17)6-3-7-15-14/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).