2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C17H24ClNO2 — CID 102785114

IUPAC2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CCC(C)C1CO)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-11(2)16(13-4-6-14(18)7-5-13)17(21)19-9-8-12(3)15(19)10-20/h4-7,11-12,15-16,20H,8-10H2,1-3H3
InChIKeySEPOMJNQXRLLDJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one

2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 102785114) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID102785114
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CCC(C)C1CO)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-11(2)16(13-4-6-14(18)7-5-13)17(21)19-9-8-12(3)15(19)10-20/h4-7,11-12,15-16,20H,8-10H2,1-3H3
InChIKeySEPOMJNQXRLLDJ-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102778404
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 102785839
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102784679
2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102780574
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161
4-chloro-N-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetyl]benzamide
CID 102788938
2-methylpropyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102785992
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 7494519
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 102785114) is 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(C(=O)N1CCC(C)C1CO)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SEPOMJNQXRLLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-11(2)16(13-4-6-14(18)7-5-13)17(21)19-9-8-12(3)15(19)10-20/h4-7,11-12,15-16,20H,8-10H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 309.84 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 102785114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).