[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate

C18H31NO3 — CID 71978738

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1
InChIInChI=1S/C18H31NO3/c1-12(2)16-6-5-13(3)11-17(16)22-18(21)15-7-9-19(10-8-15)14(4)20/h12-13,15-17H,5-11H2,1-4H3/t13-,16+,17-/m0/s1
InChIKeyCABMOACFGDQBHT-XKQJLSEDSA-N
MW309.45 g/mol
LogP3.25
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate (PubChem CID 71978738) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate
PubChem CID71978738
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1
InChIInChI=1S/C18H31NO3/c1-12(2)16-6-5-13(3)11-17(16)22-18(21)15-7-9-19(10-8-15)14(4)20/h12-13,15-17H,5-11H2,1-4H3/t13-,16+,17-/m0/s1
InChIKeyCABMOACFGDQBHT-XKQJLSEDSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate (CID 71978738) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate?
The InChIKey is CABMOACFGDQBHT-XKQJLSEDSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12(2)16-6-5-13(3)11-17(16)22-18(21)15-7-9-19(10-8-15)14(4)20/h12-13,15-17H,5-11H2,1-4H3/t13-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 71978738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).