1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 130546064

IUPAC1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC1N(Cc2ccccc2)CCC1(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-16-21(19(24)25,12-13-23(16)14-17-8-4-2-5-9-17)22-20(26)27-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,26)(H,24,25)
InChIKeyCPYVDCYDJDBRQN-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.03
Rot. Bonds6

About 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (PubChem CID 130546064) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
PubChem CID130546064
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC1N(Cc2ccccc2)CCC1(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-16-21(19(24)25,12-13-23(16)14-17-8-4-2-5-9-17)22-20(26)27-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,26)(H,24,25)
InChIKeyCPYVDCYDJDBRQN-UHFFFAOYSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
1-benzyl-3-methoxy-2-methylpyrrolidin-3-amine
CID 19382194
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
1-benzyl-3-tert-butyl-2-methylpyrrolidin-3-ol
CID 130546283
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
CID 165495132
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (CID 130546064) is 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is CC1N(Cc2ccccc2)CCC1(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The InChIKey is CPYVDCYDJDBRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-21(19(24)25,12-13-23(16)14-17-8-4-2-5-9-17)22-20(26)27-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).