(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide

C16H21NO3 — CID 87512927

IUPAC(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide
SMILESCN(C(=O)[C@H]1O[C@@H]1c1ccccc1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO3/c1-17(12-9-5-6-10-13(12)18)16(19)15-14(20-15)11-7-3-2-4-8-11/h2-4,7-8,12-15,18H,5-6,9-10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyCPWNZKDDSCEEHM-XQLPTFJDSA-N
MW275.35 g/mol
LogP1.89
Rot. Bonds3

About (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide

(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide (PubChem CID 87512927) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide
PubChem CID87512927
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide
SMILESCN(C(=O)[C@H]1O[C@@H]1c1ccccc1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO3/c1-17(12-9-5-6-10-13(12)18)16(19)15-14(20-15)11-7-3-2-4-8-11/h2-4,7-8,12-15,18H,5-6,9-10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyCPWNZKDDSCEEHM-XQLPTFJDSA-N
XLogP1.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide (CID 87512927) is (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide is CN(C(=O)[C@H]1O[C@@H]1c1ccccc1)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide?
The InChIKey is CPWNZKDDSCEEHM-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17(12-9-5-6-10-13(12)18)16(19)15-14(20-15)11-7-3-2-4-8-11/h2-4,7-8,12-15,18H,5-6,9-10H2,1H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide?
(2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methyl-3-phenyloxirane-2-carboxamide is sourced from PubChem (CID 87512927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).