[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone

C17H25NO3 — CID 70781727

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,20)10-8-13-4-6-14(7-5-13)16(19)18-11-9-15(12-18)21-3/h4-7,15,20H,8-12H2,1-3H3
InChIKeyPQXZYZACVYAVNK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.25
Rot. Bonds5

About [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 70781727) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID70781727
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,20)10-8-13-4-6-14(7-5-13)16(19)18-11-9-15(12-18)21-3/h4-7,15,20H,8-12H2,1-3H3
InChIKeyPQXZYZACVYAVNK-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56908896
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
[4-(aminomethyl)phenyl]-(4-methoxypiperidin-1-yl)methanone;hydrochloride
CID 119275334
6-(3-methoxypyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 103536805
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674
2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
CID 167825746
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70787025
[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95872305
(3-methoxypyrrolidin-1-yl)-(5-methylfuran-2-yl)methanone
CID 108730619

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone (CID 70781727) is [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is PQXZYZACVYAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,20)10-8-13-4-6-14(7-5-13)16(19)18-11-9-15(12-18)21-3/h4-7,15,20H,8-12H2,1-3H3.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 70781727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).