tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate

C13H24N2O4 — CID 72647112

IUPACtert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCC(C(=O)N(C)OC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8-9-10(11(16)15(6)18-7)14(5)12(17)19-13(2,3)4/h8,10H,1,9H2,2-7H3
InChIKeyWXFWXSRFAAKDRA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate (PubChem CID 72647112) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
PubChem CID72647112
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCC(C(=O)N(C)OC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8-9-10(11(16)15(6)18-7)14(5)12(17)19-13(2,3)4/h8,10H,1,9H2,2-7H3
InChIKeyWXFWXSRFAAKDRA-UHFFFAOYSA-N
XLogP1.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 101231595
tert-butyl N-[1-[methoxy(methyl)amino]-5-methyl-1-oxohex-4-en-2-yl]-N-methylcarbamate
CID 134847477
tert-butyl N-[1-(methoxyamino)-1-oxopent-4-en-2-yl]carbamate
CID 10105876
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate
CID 12080796
tert-Butyl 1-{[methoxy(methyl)amino]carbonyl}-3-butenylcarbamate
CID 19364639
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate
CID 22942154
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-4-en-2-yl]carbamate
CID 54133856
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 60097236
tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate
CID 87166712
Tert-butyl-[1-[ethyl(methoxy)amino]-1-oxopent-4-en-2-yl]carbamic acid
CID 87273769
[1-[Methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-methylcarbamic acid
CID 88025710
tert-butyl N-[(2S)-1-(hydroxyamino)-1-oxopent-4-en-2-yl]carbamate
CID 88253711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate (CID 72647112) is tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate is C=CCC(C(=O)N(C)OC)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is WXFWXSRFAAKDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8-9-10(11(16)15(6)18-7)14(5)12(17)19-13(2,3)4/h8,10H,1,9H2,2-7H3.
What are the key properties of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 272.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 72647112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).