1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone

C18H19ClN2O — CID 170456632

IUPAC1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone
SMILESCc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1
InChIInChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1
InChIKeyKKNJQFHEHQASFG-KRWDZBQOSA-N
MW314.82 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone

1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone (PubChem CID 170456632) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone
PubChem CID170456632
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone
SMILESCc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1
InChIInChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1
InChIKeyKKNJQFHEHQASFG-KRWDZBQOSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone (CID 170456632) is 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone is Cc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone?
The InChIKey is KKNJQFHEHQASFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone?
1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone has a molecular weight of 314.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 170456632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).