(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone

C17H17ClN2O — CID 81230967

IUPAC(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCC1Cc1ccccc1
InChIInChI=1S/C17H17ClN2O/c18-16-8-9-19-12-15(16)17(21)20-10-4-7-14(20)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14H,4,7,10-11H2
InChIKeyPJHFLFVWVDBMHW-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.58
Rot. Bonds3

About (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone

(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone (PubChem CID 81230967) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
PubChem CID81230967
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCC1Cc1ccccc1
InChIInChI=1S/C17H17ClN2O/c18-16-8-9-19-12-15(16)17(21)20-10-4-7-14(20)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14H,4,7,10-11H2
InChIKeyPJHFLFVWVDBMHW-UHFFFAOYSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225917
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-chloro-3-pyridinyl)methanone
CID 81228562
[2-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 81482675
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66472291
[2-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone;dihydrochloride
CID 119632894
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2-benzylpyrrolidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42940211
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 84511159
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[2-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443421
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316

Frequently Asked Questions

What is the IUPAC name of (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone?
The IUPAC name of (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone (CID 81230967) is (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone.
What is the SMILES notation for (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone?
The canonical SMILES for (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone is O=C(c1cnccc1Cl)N1CCCC1Cc1ccccc1.
What is the InChIKey of (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone?
The InChIKey is PJHFLFVWVDBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-16-8-9-19-12-15(16)17(21)20-10-4-7-14(20)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14H,4,7,10-11H2.
What are the key properties of (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone?
(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone has a molecular weight of 300.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 81230967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).