[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

C24H34N2O4 — CID 11929188

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)(c2ccccc2)CC1
InChIInChI=1S/C24H34N2O4/c1-17-8-7-11-21(18(17)2)25-22(28)16-30-23(29)24(20-9-5-4-6-10-20)12-14-26(15-13-24)19(3)27/h4-6,9-10,17-18,21H,7-8,11-16H2,1-3H3,(H,25,28)/t17-,18-,21+/m1/s1
InChIKeyGBBBJKHONXVEQO-OPYAIIAOSA-N
MW414.55 g/mol
LogP3.05
Rot. Bonds5

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 11929188) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID11929188
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)(c2ccccc2)CC1
InChIInChI=1S/C24H34N2O4/c1-17-8-7-11-21(18(17)2)25-22(28)16-30-23(29)24(20-9-5-4-6-10-20)12-14-26(15-13-24)19(3)27/h4-6,9-10,17-18,21H,7-8,11-16H2,1-3H3,(H,25,28)/t17-,18-,21+/m1/s1
InChIKeyGBBBJKHONXVEQO-OPYAIIAOSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7041004
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7392423
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7858366
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7041919
[2-(2-methylpropylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8526930
[2-(2,6-diethylanilino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 35990278
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 35990301
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8526904
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 115923821

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 11929188) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)(c2ccccc2)CC1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is GBBBJKHONXVEQO-OPYAIIAOSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-17-8-7-11-21(18(17)2)25-22(28)16-30-23(29)24(20-9-5-4-6-10-20)12-14-26(15-13-24)19(3)27/h4-6,9-10,17-18,21H,7-8,11-16H2,1-3H3,(H,25,28)/t17-,18-,21+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 11929188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).