1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one

C15H20ClNO — CID 165172200

IUPAC1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](C)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO/c1-10(2)15(18)17-8-11(3)14(9-17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,8-9H2,1-3H3/t11-,14-/m1/s1
InChIKeyBNGRGEBZCZUREP-BXUZGUMPSA-N
MW265.78 g/mol
LogP3.56
Rot. Bonds2

About 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 165172200) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID165172200
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](C)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO/c1-10(2)15(18)17-8-11(3)14(9-17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,8-9H2,1-3H3/t11-,14-/m1/s1
InChIKeyBNGRGEBZCZUREP-BXUZGUMPSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 123667986
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 131131296
1-[3-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 123730010
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]-2-methylpropan-1-one
CID 53034675
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(2R)-2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27210102
carbonochloridic acid;1-chloro-4-(2-methylcyclobutyl)benzene
CID 88785384
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 165172200) is 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@@H](C)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is BNGRGEBZCZUREP-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-10(2)15(18)17-8-11(3)14(9-17)12-4-6-13(16)7-5-12/h4-7,10-11,14H,8-9H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 265.78 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 165172200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).