tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate

C13H21NO3 — CID 118222042

IUPACtert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate
SMILESC=CCCN(CC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-8-9-14(10-11(15)7-2)12(16)17-13(3,4)5/h6-7H,1-2,8-10H2,3-5H3
InChIKeyTYXJNRONRWRTNC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.55
Rot. Bonds6

About tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate

tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate (PubChem CID 118222042) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate
PubChem CID118222042
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate
SMILESC=CCCN(CC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-8-9-14(10-11(15)7-2)12(16)17-13(3,4)5/h6-7H,1-2,8-10H2,3-5H3
InChIKeyTYXJNRONRWRTNC-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one
CID 157338476
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl N-[(3,3-difluorocyclobutyl)methyl]-N-pent-4-enylcarbamate
CID 171400789
tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 71489209
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-but-3-enyl-N-(ethylsulfamoyl)carbamate
CID 130367367
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]-N-(2-hydroxypropyl)carbamate
CID 91477046
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate (CID 118222042) is tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate is C=CCCN(CC(=O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate?
The InChIKey is TYXJNRONRWRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-8-9-14(10-11(15)7-2)12(16)17-13(3,4)5/h6-7H,1-2,8-10H2,3-5H3.
What are the key properties of tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate?
tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-(2-oxobut-3-enyl)carbamate is sourced from PubChem (CID 118222042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).