[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate

C23H32N2O4 — CID 102398750

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)C(=O)N1
InChIInChI=1S/C23H32N2O4/c1-14(2)18-11-10-15(3)12-20(18)29-23(28)19-13-25(22(27)21(26)24-19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3,(H,24,26)/t15-,16-,18+,19+,20-/m1/s1
InChIKeyORQHQMYEUWVTTK-OMZCVMJRSA-N
MW400.52 g/mol
LogP3.08
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate (PubChem CID 102398750) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate
PubChem CID102398750
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)C(=O)N1
InChIInChI=1S/C23H32N2O4/c1-14(2)18-11-10-15(3)12-20(18)29-23(28)19-13-25(22(27)21(26)24-19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3,(H,24,26)/t15-,16-,18+,19+,20-/m1/s1
InChIKeyORQHQMYEUWVTTK-OMZCVMJRSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate with MolForge

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Related Compounds

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40466957
2-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ethyl ester
CID 44301623
N-benzhydryl-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 16301868
ethyl 2-[[(2R)-1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carbonyl]amino]-4-phenylbutanoate
CID 44338338
Mdl 27210
CID 5489409
N-benzhydryl-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 4335510
2-(Benzhydrylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4883463
3-Isoquinolinecarboxylic acid, 2-((2S)-2-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (3S)-
CID 11961428
ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate
CID 141079036
N-[1-acetyl-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-N',N'-dimethyloxamide
CID 156349029
N-[1-butanoyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-N',N'-dimethyloxamide
CID 157290044
N-[1-butanoyl-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-N',N'-dimethyloxamide
CID 157914371

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate (CID 102398750) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)C(=O)N1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate?
The InChIKey is ORQHQMYEUWVTTK-OMZCVMJRSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-14(2)18-11-10-15(3)12-20(18)29-23(28)19-13-25(22(27)21(26)24-19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3,(H,24,26)/t15-,16-,18+,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate is sourced from PubChem (CID 102398750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).