1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

C18H31NO3 — CID 129351917

IUPAC1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESC[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)CC1CCOCC1
InChIInChI=1S/C18H31NO3/c1-18(21)9-3-2-5-15(18)16-6-4-10-19(16)17(20)13-14-7-11-22-12-8-14/h14-16,21H,2-13H2,1H3/t15-,16+,18-/m0/s1
InChIKeyHPEUQZWJYBSFCP-JZXOWHBKSA-N
MW309.45 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 129351917) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID129351917
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESC[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)CC1CCOCC1
InChIInChI=1S/C18H31NO3/c1-18(21)9-3-2-5-15(18)16-6-4-10-19(16)17(20)13-14-7-11-22-12-8-14/h14-16,21H,2-13H2,1H3/t15-,16+,18-/m0/s1
InChIKeyHPEUQZWJYBSFCP-JZXOWHBKSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 128989037
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
(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129491778
[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128989038
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022432
(1,5-dimethylpyrrol-2-yl)-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]methanone
CID 128989039
(1,5-dimethylpyrrol-2-yl)-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129485894
[(2R)-2-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-(2-propylfuran-3-yl)methanone
CID 129485439
1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
CID 140684554
1-[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 115270562

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 129351917) is 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)CC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is HPEUQZWJYBSFCP-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H31NO3/c1-18(21)9-3-2-5-15(18)16-6-4-10-19(16)17(20)13-14-7-11-22-12-8-14/h14-16,21H,2-13H2,1H3/t15-,16+,18-/m0/s1.
What are the key properties of 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 309.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 129351917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).