3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one

C12H13ClN4O — CID 132596319

IUPAC3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one
SMILES[N-]=[N+]=NCC1(Cl)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13ClN4O/c13-12(9-15-16-14)6-7-17(11(12)18)8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyHJWWZHAWTZUHLU-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.71
Rot. Bonds4

About 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one

3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one (PubChem CID 132596319) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one.

Molecular Properties

Compound Name3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one
PubChem CID132596319
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one
SMILES[N-]=[N+]=NCC1(Cl)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13ClN4O/c13-12(9-15-16-14)6-7-17(11(12)18)8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyHJWWZHAWTZUHLU-UHFFFAOYSA-N
XLogP2.71
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
9-benzyl-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 163317012
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516
5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one
CID 10384909
2-[4-[(9-benzyl-10-oxo-1,9-diazaspiro[4.5]decan-1-yl)methyl]phenyl]acetic acid
CID 163311970
9-benzyl-1-(3-hydroxybenzoyl)-1,9-diazaspiro[4.5]decan-10-one
CID 157015677
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
4-(2-azidoethyl)-3-benzyl-1,3-oxazolidin-2-one
CID 53344302
(8Z)-6-benzyl-8-hydroxyimino-6-azaspiro[3.4]octan-5-one
CID 10681742

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one?
The IUPAC name of 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one (CID 132596319) is 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one.
What is the SMILES notation for 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one?
The canonical SMILES for 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one is [N-]=[N+]=NCC1(Cl)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one?
The InChIKey is HJWWZHAWTZUHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-12(9-15-16-14)6-7-17(11(12)18)8-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one?
3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one has a molecular weight of 264.72 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one is sourced from PubChem (CID 132596319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).