(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C16H23NO2 — CID 103727447

IUPAC(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCCCCc1ccc(C(=O)N2CCC(C)(O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-3-4-5-13-6-8-14(9-7-13)15(18)17-11-10-16(2,19)12-17/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyQHGOBSLIPDQHTF-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.63
Rot. Bonds4

About (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103727447) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103727447
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCCCCc1ccc(C(=O)N2CCC(C)(O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-3-4-5-13-6-8-14(9-7-13)15(18)17-11-10-16(2,19)12-17/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyQHGOBSLIPDQHTF-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
4-(4-butylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63606357
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 103745670
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 115875217
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103727447) is (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CCCCc1ccc(C(=O)N2CCC(C)(O)C2)cc1.
What is the InChIKey of (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is QHGOBSLIPDQHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-13-6-8-14(9-7-13)15(18)17-11-10-16(2,19)12-17/h6-9,19H,3-5,10-12H2,1-2H3.
What are the key properties of (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 261.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103727447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).