1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone

C21H37NO3 — CID 157242783

IUPAC1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone
SMILESCC1CC(CC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC(C)(C)C1
InChIInChI=1S/C21H37NO3/c1-15-8-17(12-21(2,3)11-15)9-20(24)19-10-18(23)14-22(19)13-16-4-6-25-7-5-16/h15-19,23H,4-14H2,1-3H3/t15?,17?,18-,19+/m1/s1
InChIKeyYZPJMENNAGLXNS-AWRGBYNESA-N
MW351.53 g/mol
LogP3.27
Rot. Bonds5

About 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone

1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone (PubChem CID 157242783) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone
PubChem CID157242783
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone
SMILESCC1CC(CC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC(C)(C)C1
InChIInChI=1S/C21H37NO3/c1-15-8-17(12-21(2,3)11-15)9-20(24)19-10-18(23)14-22(19)13-16-4-6-25-7-5-16/h15-19,23H,4-14H2,1-3H3/t15?,17?,18-,19+/m1/s1
InChIKeyYZPJMENNAGLXNS-AWRGBYNESA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 130683262
(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 67953237
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
CID 40579133
N-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 129431138
N-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 129431139
(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 46843279
2-[methyl-[2-(3,3,5-trimethylcyclohexyl)acetyl]amino]acetic acid
CID 119171819
1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate
CID 90987603
(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 46844011
1-[4-(ethoxymethyl)piperidin-1-yl]-2-[(1R,5S)-3,3,5-trimethylcyclohexyl]ethanone
CID 97316657
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
CID 119580838
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119639407

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone (CID 157242783) is 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone is CC1CC(CC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC(C)(C)C1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone?
The InChIKey is YZPJMENNAGLXNS-AWRGBYNESA-N. The full InChI is InChI=1S/C21H37NO3/c1-15-8-17(12-21(2,3)11-15)9-20(24)19-10-18(23)14-22(19)13-16-4-6-25-7-5-16/h15-19,23H,4-14H2,1-3H3/t15?,17?,18-,19+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone?
1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone has a molecular weight of 351.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone is sourced from PubChem (CID 157242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).