5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride

C17H15ClN2O2 — CID 50879693

IUPAC5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C17H15ClN2O2/c18-17(22)14-10-16(21)20(11-14)15-3-1-12(2-4-15)9-13-5-7-19-8-6-13/h1-8,14H,9-11H2
InChIKeyKBQQEKGIJNQREH-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.79
Rot. Bonds4

About 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride

5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride (PubChem CID 50879693) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
PubChem CID50879693
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C17H15ClN2O2/c18-17(22)14-10-16(21)20(11-14)15-3-1-12(2-4-15)9-13-5-7-19-8-6-13/h1-8,14H,9-11H2
InChIKeyKBQQEKGIJNQREH-UHFFFAOYSA-N
XLogP2.79
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 50879682
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
(3S)-1-(4-chlorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 7337164
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745
1-(3,4-dimethoxyphenyl)-5-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 46578301
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658342
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The IUPAC name of 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride (CID 50879693) is 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The canonical SMILES for 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride is O=C(Cl)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1.
What is the InChIKey of 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The InChIKey is KBQQEKGIJNQREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-17(22)14-10-16(21)20(11-14)15-3-1-12(2-4-15)9-13-5-7-19-8-6-13/h1-8,14H,9-11H2.
What are the key properties of 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride?
5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride has a molecular weight of 314.77 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50879693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).