1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one

C18H33NO2 — CID 79539770

IUPAC1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCC1C1CCCCC1O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-17,20H,2-14H2,1H3
InChIKeyJWNPCGCRFITSQW-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.89
Rot. Bonds7

About 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one

1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one (PubChem CID 79539770) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
PubChem CID79539770
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCC1C1CCCCC1O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-17,20H,2-14H2,1H3
InChIKeyJWNPCGCRFITSQW-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546527
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002
2-ethoxy-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 79544158
2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
CID 79539477
1-(2-pyrrolidin-2-ylpiperidin-1-yl)nonan-1-one
CID 65428876
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
2-(1-octanoylpyrrolidin-2-yl)cyclopentan-1-one
CID 79548429
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
2-(3-ethoxycyclobutyl)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 103164795
2-(1-octylpiperidin-2-yl)cyclohexan-1-ol
CID 114339769
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one?
The IUPAC name of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one (CID 79539770) is 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one?
The canonical SMILES for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCCC1C1CCCCC1O.
What is the InChIKey of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one?
The InChIKey is JWNPCGCRFITSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-17,20H,2-14H2,1H3.
What are the key properties of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one?
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one is sourced from PubChem (CID 79539770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).