1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one

C11H19N5O — CID 168655718

IUPAC1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(C2CCCCNC2)C1
InChIInChI=1S/C11H19N5O/c12-15-14-6-9-5-11(17)16(8-9)10-3-1-2-4-13-7-10/h9-10,13H,1-8H2
InChIKeyWPINTAIEJVFJDV-UHFFFAOYSA-N
MW237.31 g/mol
LogP1.29
Rot. Bonds3

About 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one

1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168655718) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168655718
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(C2CCCCNC2)C1
InChIInChI=1S/C11H19N5O/c12-15-14-6-9-5-11(17)16(8-9)10-3-1-2-4-13-7-10/h9-10,13H,1-8H2
InChIKeyWPINTAIEJVFJDV-UHFFFAOYSA-N
XLogP1.29
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

4-(azidomethyl)-1-cyclopropylpyrrolidin-2-one
CID 168657099
4-(bromomethyl)-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168503518
1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
CID 168500126
4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
CID 168655381
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazolidin-3-one
CID 168655692
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
(4R)-1-cyclohexyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259368
4-(azidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 168657130
4-ethynyl-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168500194
4-(hydroxymethyl)-1-piperidin-4-ylpyrrolidin-2-one
CID 168662980
4-(azidomethyl)-1-(2-phenylmethoxycyclopentyl)pyrrolidin-2-one
CID 168655419
4-(azidomethyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168657098

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one (CID 168655718) is 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(C2CCCCNC2)C1.
What is the InChIKey of 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is WPINTAIEJVFJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c12-15-14-6-9-5-11(17)16(8-9)10-3-1-2-4-13-7-10/h9-10,13H,1-8H2.
What are the key properties of 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one?
1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 237.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168655718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).