1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

C18H21ClN2O — CID 99942167

IUPAC1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)n(C)c1
InChIInChI=1S/C18H21ClN2O/c1-13(22)16-9-18(20(2)10-16)12-21-7-6-15(11-21)14-4-3-5-17(19)8-14/h3-5,8-10,15H,6-7,11-12H2,1-2H3/t15-/m1/s1
InChIKeySKLUWNWTIBNWIM-OAHLLOKOSA-N
MW316.83 g/mol
LogP3.87
Rot. Bonds4

About 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 99942167) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID99942167
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)n(C)c1
InChIInChI=1S/C18H21ClN2O/c1-13(22)16-9-18(20(2)10-16)12-21-7-6-15(11-21)14-4-3-5-17(19)8-14/h3-5,8-10,15H,6-7,11-12H2,1-2H3/t15-/m1/s1
InChIKeySKLUWNWTIBNWIM-OAHLLOKOSA-N
XLogP3.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 77080163
4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97208045
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
3-(3-chlorophenyl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine
CID 77086698
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-1H-imidazole
CID 77080836
1-[1-methyl-5-[[(3R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 99961813
1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 77087855
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137051
4-chloro-N-[[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]phenyl]methyl]benzamide
CID 23108731
1-[4-[3-(3-chlorophenyl)azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146150629
4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (CID 99942167) is 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)n(C)c1.
What is the InChIKey of 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is SKLUWNWTIBNWIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-13(22)16-9-18(20(2)10-16)12-21-7-6-15(11-21)14-4-3-5-17(19)8-14/h3-5,8-10,15H,6-7,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 316.83 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 99942167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).