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

C13H17NO2 — CID 84684805

IUPAC4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CC2CNCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)6-11-7-14-8-12(11)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyRHAPDLJMDCIVMH-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.46
Rot. Bonds3

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

4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 84684805) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID84684805
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CC2CNCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)6-11-7-14-8-12(11)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyRHAPDLJMDCIVMH-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 174619845
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
(3R,4R)-4-benzyl-N,N-diphenylpyrrolidine-3-carboxamide
CID 70849292
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 161394271
trans-(1R,2R)-2-[(4-bromophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99939597
(3R,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 15516932
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457
(3R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 46839530
(2R)-1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-2-(cyclopentylmethyl)-3-hydroxypropan-1-one
CID 141376310

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 84684805) is 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CC2CNCC2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RHAPDLJMDCIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)6-11-7-14-8-12(11)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 84684805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).