tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate

C13H21NO5 — CID 141268386

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate
SMILESC=C(C=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(8-15)14(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h8H,1H2,2-7H3
InChIKeyVRFINRRJKMETJT-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate (PubChem CID 141268386) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate
PubChem CID141268386
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate
SMILESC=C(C=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(8-15)14(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h8H,1H2,2-7H3
InChIKeyVRFINRRJKMETJT-UHFFFAOYSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 11267907
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-hydroxy-N-(1-oxopropan-2-yl)carbamate
CID 141352721
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
tert-butyl N-ethanimidoyl-N-ethenylcarbamate
CID 147553396
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
CID 86714540
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl N-(2-but-1-en-2-yloxyethyl)-N-methylcarbamate
CID 166698146
tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate
CID 146439863
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
CID 57014425
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate (CID 141268386) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate is C=C(C=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate?
The InChIKey is VRFINRRJKMETJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(8-15)14(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h8H,1H2,2-7H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate has a molecular weight of 271.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate is sourced from PubChem (CID 141268386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).