cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one

C16H23NO2 — CID 11149667

IUPACcis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-9-10-14(18)15(11-12)19-17-13-7-5-4-6-8-13/h4-8,12,15,17H,9-11H2,1-3H3/t12-,15+/m0/s1
InChIKeyNCGCXDNPDIRTNK-SWLSCSKDSA-N
MW261.37 g/mol
LogP3.81
Rot. Bonds3

About cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one

cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one (PubChem CID 11149667) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one
PubChem CID11149667
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namecis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)12-9-10-14(18)15(11-12)19-17-13-7-5-4-6-8-13/h4-8,12,15,17H,9-11H2,1-3H3/t12-,15+/m0/s1
InChIKeyNCGCXDNPDIRTNK-SWLSCSKDSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one (CID 11149667) is cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one is CC(C)(C)[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1.
What is the InChIKey of cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one?
The InChIKey is NCGCXDNPDIRTNK-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)12-9-10-14(18)15(11-12)19-17-13-7-5-4-6-8-13/h4-8,12,15,17H,9-11H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one?
cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-2-anilinooxy-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 11149667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).