tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate

C15H27N3O3 — CID 178120021

IUPACtert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
SMILESCN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+
InChIKeyOCIQMRRITFTABG-VOTSOKGWSA-N
MW297.40 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate (PubChem CID 178120021) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
PubChem CID178120021
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
SMILESCN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+
InChIKeyOCIQMRRITFTABG-VOTSOKGWSA-N
XLogP1.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate (CID 178120021) is tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate is CN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is OCIQMRRITFTABG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+.
What are the key properties of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 178120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).