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

C21H22N2O5 — CID 3751294

IUPAC4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26)
InChIKeyULFMGLSCYHXDAN-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.80
Rot. Bonds6

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

4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 3751294) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid
PubChem CID3751294
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26)
InChIKeyULFMGLSCYHXDAN-UHFFFAOYSA-N
XLogP2.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid (CID 3751294) is 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ULFMGLSCYHXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26).
What are the key properties of 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid?
4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 3751294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).