1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

C20H28N2O3 — CID 122121388

IUPAC1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CN(C(=O)CN2CC(C)CC(C(=O)O)C2)C2CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-14-3-5-16(6-4-14)11-22(18-7-8-18)19(23)13-21-10-15(2)9-17(12-21)20(24)25/h3-6,15,17-18H,7-13H2,1-2H3,(H,24,25)
InChIKeyUMESONTYXKYZOY-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121388) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121388
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CN(C(=O)CN2CC(C)CC(C(=O)O)C2)C2CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-14-3-5-16(6-4-14)11-22(18-7-8-18)19(23)13-21-10-15(2)9-17(12-21)20(24)25/h3-6,15,17-18H,7-13H2,1-2H3,(H,24,25)
InChIKeyUMESONTYXKYZOY-UHFFFAOYSA-N
XLogP2.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120849
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide
CID 120762269
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 120762268
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 87016268
2-[cyclopropyl-[(4-methylphenyl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948626
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
1-[2-(N-cyclohexylanilino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121628
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101136
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954000
1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121633

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (CID 122121388) is 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is Cc1ccc(CN(C(=O)CN2CC(C)CC(C(=O)O)C2)C2CC2)cc1.
What is the InChIKey of 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UMESONTYXKYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-3-5-16(6-4-14)11-22(18-7-8-18)19(23)13-21-10-15(2)9-17(12-21)20(24)25/h3-6,15,17-18H,7-13H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).