tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate

C11H19NO3 — CID 72647061

IUPACtert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-7-9(8-13)12(5)10(14)15-11(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyCHFSJJIBSCQMRZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate

tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate (PubChem CID 72647061) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
PubChem CID72647061
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-7-9(8-13)12(5)10(14)15-11(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyCHFSJJIBSCQMRZ-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 54552976
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
tert-butyl N-methyl-N-[1-(1-methylindol-3-yl)-3-oxopropan-2-yl]carbamate
CID 18352713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate (CID 72647061) is tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate is C=CCC(C=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate?
The InChIKey is CHFSJJIBSCQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-7-9(8-13)12(5)10(14)15-11(2,3)4/h6,8-9H,1,7H2,2-5H3.
What are the key properties of tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate?
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate has a molecular weight of 213.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate is sourced from PubChem (CID 72647061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).