[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid

C8H14N2O4 — CID 87177110

IUPAC[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CCC(NC(=O)O)C(=O)N(C)OC
InChIInChI=1S/C8H14N2O4/c1-4-5-6(9-8(12)13)7(11)10(2)14-3/h4,6,9H,1,5H2,2-3H3,(H,12,13)
InChIKeyKSZCXMUMZVBEID-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.22
Rot. Bonds5

About [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid

[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid (PubChem CID 87177110) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid
PubChem CID87177110
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CCC(NC(=O)O)C(=O)N(C)OC
InChIInChI=1S/C8H14N2O4/c1-4-5-6(9-8(12)13)7(11)10(2)14-3/h4,6,9H,1,5H2,2-3H3,(H,12,13)
InChIKeyKSZCXMUMZVBEID-UHFFFAOYSA-N
XLogP0.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid?
The IUPAC name of [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid (CID 87177110) is [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid.
What is the SMILES notation for [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid?
The canonical SMILES for [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid is C=CCC(NC(=O)O)C(=O)N(C)OC.
What is the InChIKey of [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid?
The InChIKey is KSZCXMUMZVBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-4-5-6(9-8(12)13)7(11)10(2)14-3/h4,6,9H,1,5H2,2-3H3,(H,12,13).
What are the key properties of [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid?
[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid has a molecular weight of 202.21 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87177110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).