[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C18H27NO3 — CID 56912025

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C18H27NO3/c1-18(2,21)11-10-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-22-3/h6-9,16,21H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyUJPWOYTXWYQSJX-INIZCTEOSA-N
MW305.42 g/mol
LogP2.64
Rot. Bonds6

About [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 56912025) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID56912025
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C18H27NO3/c1-18(2,21)11-10-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-22-3/h6-9,16,21H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyUJPWOYTXWYQSJX-INIZCTEOSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
4-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70764780
4-[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 78084914
[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95872305
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
[3-(3-hydroxy-3-methylbutyl)phenyl]-[2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 70705549
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 118775706
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 77089273
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 60604837

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 56912025) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UJPWOYTXWYQSJX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,21)11-10-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-22-3/h6-9,16,21H,4-5,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 305.42 g/mol, XLogP of 2.64, 6 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]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).