4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

C16H21N5O — CID 168658386

IUPAC4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(CN3CCCC3)c2)C1
InChIInChI=1S/C16H21N5O/c17-19-18-10-14-9-16(22)21(12-14)15-5-3-4-13(8-15)11-20-6-1-2-7-20/h3-5,8,14H,1-2,6-7,9-12H2
InChIKeyPKDHDCSOMCSLOV-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.95
Rot. Bonds5

About 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168658386) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168658386
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(CN3CCCC3)c2)C1
InChIInChI=1S/C16H21N5O/c17-19-18-10-14-9-16(22)21(12-14)15-5-3-4-13(8-15)11-20-6-1-2-7-20/h3-5,8,14H,1-2,6-7,9-12H2
InChIKeyPKDHDCSOMCSLOV-UHFFFAOYSA-N
XLogP2.95
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

[5-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683137
[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
CID 168658361
4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152
4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168658431
5-oxo-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719381
1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672143
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683138
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168658386) is 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2cccc(CN3CCCC3)c2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is PKDHDCSOMCSLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c17-19-18-10-14-9-16(22)21(12-14)15-5-3-4-13(8-15)11-20-6-1-2-7-20/h3-5,8,14H,1-2,6-7,9-12H2.
What are the key properties of 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 299.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168658386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).