methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate

C8H13NO3 — CID 19738533

IUPACmethyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)C(C)C=O
InChIInChI=1S/C8H13NO3/c1-4-5-9(7(2)6-10)8(11)12-3/h4,6-7H,1,5H2,2-3H3
InChIKeyYEAJRCFUCXSBQK-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.83
Rot. Bonds4

About methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate

methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate (PubChem CID 19738533) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namemethyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate
PubChem CID19738533
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)C(C)C=O
InChIInChI=1S/C8H13NO3/c1-4-5-9(7(2)6-10)8(11)12-3/h4,6-7H,1,5H2,2-3H3
InChIKeyYEAJRCFUCXSBQK-UHFFFAOYSA-N
XLogP0.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate?
The IUPAC name of methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate (CID 19738533) is methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate.
What is the SMILES notation for methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate?
The canonical SMILES for methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC)C(C)C=O.
What is the InChIKey of methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate?
The InChIKey is YEAJRCFUCXSBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-9(7(2)6-10)8(11)12-3/h4,6-7H,1,5H2,2-3H3.
What are the key properties of methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate?
methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate has a molecular weight of 171.20 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-oxopropan-2-yl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 19738533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).