3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid

C21H30N2O3 — CID 122101136

IUPAC3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN(C(=O)CN2CCCC(CCC(=O)O)C2)C2CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-16-4-6-18(7-5-16)14-23(19-9-10-19)20(24)15-22-12-2-3-17(13-22)8-11-21(25)26/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyFRKHCWBMDIXSDE-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.06
Rot. Bonds8

About 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid

3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101136) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
PubChem CID122101136
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN(C(=O)CN2CCCC(CCC(=O)O)C2)C2CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-16-4-6-18(7-5-16)14-23(19-9-10-19)20(24)15-22-12-2-3-17(13-22)8-11-21(25)26/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyFRKHCWBMDIXSDE-UHFFFAOYSA-N
XLogP3.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
(3S,4S)-1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120849
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 86333617
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121388
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 87016268
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
4-amino-5-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 64890090

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid (CID 122101136) is 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid is Cc1ccc(CN(C(=O)CN2CCCC(CCC(=O)O)C2)C2CC2)cc1.
What is the InChIKey of 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The InChIKey is FRKHCWBMDIXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-4-6-18(7-5-16)14-23(19-9-10-19)20(24)15-22-12-2-3-17(13-22)8-11-21(25)26/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,26).
What are the key properties of 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).