4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

C20H22N2O3 — CID 122021125

IUPAC4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1CC(c2ccccc2)CN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O3/c1-14-11-18(16-5-3-2-4-6-16)13-22(14)20(25)21-12-15-7-9-17(10-8-15)19(23)24/h2-10,14,18H,11-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyPRJYAICBISFNAN-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.47
Rot. Bonds4

About 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122021125) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122021125
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1CC(c2ccccc2)CN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O3/c1-14-11-18(16-5-3-2-4-6-16)13-22(14)20(25)21-12-15-7-9-17(10-8-15)19(23)24/h2-10,14,18H,11-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyPRJYAICBISFNAN-UHFFFAOYSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-N-ethyl-2-methyl-4-phenylpyrrolidine-1-carboxamide
CID 101423033
4-[[[2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122021175
1-(2-methyl-4-phenylpyrrolidin-1-yl)ethanone
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4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
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4-[[[(3R)-3-phenylmorpholine-4-carbonyl]amino]methyl]benzoic acid
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N-benzyl-2,5-dimethylpiperazine-1-carboxamide
CID 107654149
5-(2-methyl-4-phenylpyrrolidine-1-carbonyl)furan-3-carboxylic acid
CID 120550364
4-[[(3,3-dimethyl-2-pyridin-3-ylazetidine-1-carbonyl)amino]methyl]benzoic acid
CID 122020132
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (CID 122021125) is 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is CC1CC(c2ccccc2)CN1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is PRJYAICBISFNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-11-18(16-5-3-2-4-6-16)13-22(14)20(25)21-12-15-7-9-17(10-8-15)19(23)24/h2-10,14,18H,11-13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).