tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

C13H21N5O3 — CID 168655818

IUPACtert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CN=[N+]=[N-])CC2=O)C1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-7-10(8-17)18-6-9(4-11(18)19)5-15-16-14/h9-10H,4-8H2,1-3H3
InChIKeyWEFQPGIPLLVBQP-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (PubChem CID 168655818) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
PubChem CID168655818
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CN=[N+]=[N-])CC2=O)C1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-7-10(8-17)18-6-9(4-11(18)19)5-15-16-14/h9-10H,4-8H2,1-3H3
InChIKeyWEFQPGIPLLVBQP-UHFFFAOYSA-N
XLogP1.76
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 168655844
4-(azidomethyl)-1-cyclopropylpyrrolidin-2-one
CID 168657099
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168711018
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168661507
4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
CID 168655381
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (CID 168655818) is tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(CN=[N+]=[N-])CC2=O)C1.
What is the InChIKey of tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The InChIKey is WEFQPGIPLLVBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-7-10(8-17)18-6-9(4-11(18)19)5-15-16-14/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168655818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).