[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate

C22H31NO3 — CID 6976911

IUPAC[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate
SMILESCC[C@]1(c2cccc(OC(=O)C3CCCCC3)c2)CCCCN(C)C1=O
InChIInChI=1S/C22H31NO3/c1-3-22(14-7-8-15-23(2)21(22)25)18-12-9-13-19(16-18)26-20(24)17-10-5-4-6-11-17/h9,12-13,16-17H,3-8,10-11,14-15H2,1-2H3/t22-/m1/s1
InChIKeyAEJWSFAFCQTJSI-JOCHJYFZSA-N
MW357.49 g/mol
LogP4.46
Rot. Bonds4

About [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate

[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate (PubChem CID 6976911) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate
PubChem CID6976911
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate
SMILESCC[C@]1(c2cccc(OC(=O)C3CCCCC3)c2)CCCCN(C)C1=O
InChIInChI=1S/C22H31NO3/c1-3-22(14-7-8-15-23(2)21(22)25)18-12-9-13-19(16-18)26-20(24)17-10-5-4-6-11-17/h9,12-13,16-17H,3-8,10-11,14-15H2,1-2H3/t22-/m1/s1
InChIKeyAEJWSFAFCQTJSI-JOCHJYFZSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate
CID 7201143
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
CID 176725511
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
CID 11831761
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 70160966
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile
CID 68747768
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
CID 10896013
2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
CID 10118430
[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
CID 154272613
N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 20682285

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate (CID 6976911) is [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate is CC[C@]1(c2cccc(OC(=O)C3CCCCC3)c2)CCCCN(C)C1=O.
What is the InChIKey of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate?
The InChIKey is AEJWSFAFCQTJSI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-22(14-7-8-15-23(2)21(22)25)18-12-9-13-19(16-18)26-20(24)17-10-5-4-6-11-17/h9,12-13,16-17H,3-8,10-11,14-15H2,1-2H3/t22-/m1/s1.
What are the key properties of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate?
[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate has a molecular weight of 357.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 6976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).