[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate

C24H31NO2 — CID 162399088

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C24H31NO2/c1-16(2)21-12-11-17(3)14-23(21)27-24(26)18(4)19-8-7-9-20(15-19)22-10-5-6-13-25-22/h5-10,13,15-18,21,23H,11-12,14H2,1-4H3/t17-,18-,21+,23-/m0/s1
InChIKeyGSJCCUASGKRQEC-KQKOIIKASA-N
MW365.52 g/mol
LogP5.86
Rot. Bonds5

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate (PubChem CID 162399088) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate
PubChem CID162399088
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C24H31NO2/c1-16(2)21-12-11-17(3)14-23(21)27-24(26)18(4)19-8-7-9-20(15-19)22-10-5-6-13-25-22/h5-10,13,15-18,21,23H,11-12,14H2,1-4H3/t17-,18-,21+,23-/m0/s1
InChIKeyGSJCCUASGKRQEC-KQKOIIKASA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.86
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] (2S)-2-(3-pyridin-2-ylphenyl)propanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate (CID 162399088) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)c1cccc(-c2ccccn2)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate?
The InChIKey is GSJCCUASGKRQEC-KQKOIIKASA-N. The full InChI is InChI=1S/C24H31NO2/c1-16(2)21-12-11-17(3)14-23(21)27-24(26)18(4)19-8-7-9-20(15-19)22-10-5-6-13-25-22/h5-10,13,15-18,21,23H,11-12,14H2,1-4H3/t17-,18-,21+,23-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3-pyridin-2-ylphenyl)propanoate has a molecular weight of 365.52 g/mol, XLogP of 5.86, 5 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] (2S)-2-(3-pyridin-2-ylphenyl)propanoate is sourced from PubChem (CID 162399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).