1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid

C21H30N2O4 — CID 120689268

IUPAC1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(C)(C)C(=O)N(C)CC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H30N2O4/c1-5-15-8-10-17(11-9-15)21(2,3)20(27)22(4)14-18(24)23-12-6-7-16(13-23)19(25)26/h8-11,16H,5-7,12-14H2,1-4H3,(H,25,26)
InChIKeyQOIJNTNDZJDHBU-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120689268) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120689268
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(C)(C)C(=O)N(C)CC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H30N2O4/c1-5-15-8-10-17(11-9-15)21(2,3)20(27)22(4)14-18(24)23-12-6-7-16(13-23)19(25)26/h8-11,16H,5-7,12-14H2,1-4H3,(H,25,26)
InChIKeyQOIJNTNDZJDHBU-UHFFFAOYSA-N
XLogP2.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236410
1-[2-[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236282
2-(4-ethylphenyl)-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 111824454
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
(3R)-1-[2-[methyl(1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129466439
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
(3S)-1-[2-[(3-methoxythiophene-2-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 129466589
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
1-[2-[2,4-dimethylpent-4-enoyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120689284

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120689268) is 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid is CCc1ccc(C(C)(C)C(=O)N(C)CC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is QOIJNTNDZJDHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-15-8-10-17(11-9-15)21(2,3)20(27)22(4)14-18(24)23-12-6-7-16(13-23)19(25)26/h8-11,16H,5-7,12-14H2,1-4H3,(H,25,26).
What are the key properties of 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120689268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).