3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

C15H27NO3 — CID 79546527

IUPAC3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC1C1CCCCC1O
InChIInChI=1S/C15H27NO3/c1-2-19-11-9-15(18)16-10-5-7-13(16)12-6-3-4-8-14(12)17/h12-14,17H,2-11H2,1H3
InChIKeyHZTVJMJGDPLSQY-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.96
Rot. Bonds5

About 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 79546527) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
PubChem CID79546527
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC1C1CCCCC1O
InChIInChI=1S/C15H27NO3/c1-2-19-11-9-15(18)16-10-5-7-13(16)12-6-3-4-8-14(12)17/h12-14,17H,2-11H2,1H3
InChIKeyHZTVJMJGDPLSQY-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 79544158
1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
2-(3-ethoxycyclobutyl)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 103164795
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546605
4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
CID 129491820
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112603247
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
N-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129491191
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (CID 79546527) is 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCC1C1CCCCC1O.
What is the InChIKey of 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HZTVJMJGDPLSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-19-11-9-15(18)16-10-5-7-13(16)12-6-3-4-8-14(12)17/h12-14,17H,2-11H2,1H3.
What are the key properties of 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 269.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 79546527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).