1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

C15H27NO3 — CID 128989037

IUPAC1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC1C1CCCCC1(C)O
InChIInChI=1S/C15H27NO3/c1-15(18)9-4-3-6-12(15)13-7-5-10-16(13)14(17)8-11-19-2/h12-13,18H,3-11H2,1-2H3
InChIKeyLBOBDUAKIPSUJK-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.96
Rot. Bonds4

About 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 128989037) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID128989037
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC1C1CCCCC1(C)O
InChIInChI=1S/C15H27NO3/c1-15(18)9-4-3-6-12(15)13-7-5-10-16(13)14(17)8-11-19-2/h12-13,18H,3-11H2,1-2H3
InChIKeyLBOBDUAKIPSUJK-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

2-(cyclopropylmethoxy)-1-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 129351920
2-(cyclopropylmethoxy)-1-[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 129351922
2-(cyclopropylmethoxy)-1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]ethanone
CID 128989045
1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 129351917
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129491778
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022432
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002
(1,5-dimethylpyrrol-2-yl)-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129485894
(1,5-dimethylpyrrol-2-yl)-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]methanone
CID 128989039
[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128989038
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 128989037) is 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCC1C1CCCCC1(C)O.
What is the InChIKey of 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is LBOBDUAKIPSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(18)9-4-3-6-12(15)13-7-5-10-16(13)14(17)8-11-19-2/h12-13,18H,3-11H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 269.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 128989037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).