2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C15H20ClNO2 — CID 111781942

IUPAC2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CC[C@@H](O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10(2)14(11-4-3-5-12(16)8-11)15(19)17-7-6-13(18)9-17/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/t13-,14?/m1/s1
InChIKeyXZYMTWAKTLXWOG-KWCCSABGSA-N
MW281.78 g/mol
LogP2.67
Rot. Bonds3

About 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 111781942) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID111781942
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CC[C@@H](O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10(2)14(11-4-3-5-12(16)8-11)15(19)17-7-6-13(18)9-17/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/t13-,14?/m1/s1
InChIKeyXZYMTWAKTLXWOG-KWCCSABGSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 119401955
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[4-[1-(3-chlorophenyl)ethylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43747786
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 111781942) is 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(C(=O)N1CC[C@@H](O)C1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is XZYMTWAKTLXWOG-KWCCSABGSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(2)14(11-4-3-5-12(16)8-11)15(19)17-7-6-13(18)9-17/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 281.78 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 111781942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).