(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one

C18H29NO2 — CID 124887668

IUPAC(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)CC1CCC1
InChIInChI=1S/C18H29NO2/c20-17-11-4-3-9-15(17)16-10-2-1-5-12-19(16)18(21)13-14-7-6-8-14/h14-16H,1-13H2/t15-,16+/m0/s1
InChIKeyCQOQLRAANINWMF-JKSUJKDBSA-N
MW291.44 g/mol
LogP3.71
Rot. Bonds3

About (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one

(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one (PubChem CID 124887668) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one
PubChem CID124887668
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)CC1CCC1
InChIInChI=1S/C18H29NO2/c20-17-11-4-3-9-15(17)16-10-2-1-5-12-19(16)18(21)13-14-7-6-8-14/h14-16H,1-13H2/t15-,16+/m0/s1
InChIKeyCQOQLRAANINWMF-JKSUJKDBSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-cyclobutylacetyl)piperidin-2-yl]cyclohexan-1-one
CID 103163775
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539486
(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201298
2-[1-(2-methylsulfanylacetyl)piperidin-2-yl]cyclopentan-1-one
CID 79544925
2-(1-butanoylpiperidin-2-yl)cyclopentan-1-one
CID 79545289
2-(1-hexanoylpiperidin-2-yl)cyclohexan-1-one
CID 79553408
2-[1-[2-(1-methoxycyclobutyl)acetyl]piperidin-2-yl]cyclopentan-1-one
CID 103556715
N-ethyl-N-methyl-2-(2-oxocyclohexyl)piperidine-1-carboxamide
CID 79553640
2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
CID 79539477
2-[1-(cyclobutylmethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553179
2-[1-(3-methoxy-3-methylbutanoyl)piperidin-2-yl]cyclopentan-1-one
CID 103020598
(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one
CID 124732266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one (CID 124887668) is (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)CC1CCC1.
What is the InChIKey of (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one?
The InChIKey is CQOQLRAANINWMF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29NO2/c20-17-11-4-3-9-15(17)16-10-2-1-5-12-19(16)18(21)13-14-7-6-8-14/h14-16H,1-13H2/t15-,16+/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one?
(2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one has a molecular weight of 291.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-(2-cyclobutylacetyl)azepan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 124887668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).