methyl N-butyl-N-prop-2-enoylcarbamate

C9H15NO3 — CID 22894440

IUPACmethyl N-butyl-N-prop-2-enoylcarbamate
SMILESC=CC(=O)N(CCCC)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-6-7-10(8(11)5-2)9(12)13-3/h5H,2,4,6-7H2,1,3H3
InChIKeyGWLCODZBJKSYLM-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.57
Rot. Bonds4

About methyl N-butyl-N-prop-2-enoylcarbamate

methyl N-butyl-N-prop-2-enoylcarbamate (PubChem CID 22894440) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl N-butyl-N-prop-2-enoylcarbamate.

Molecular Properties

Compound Namemethyl N-butyl-N-prop-2-enoylcarbamate
PubChem CID22894440
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl N-butyl-N-prop-2-enoylcarbamate
SMILESC=CC(=O)N(CCCC)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-6-7-10(8(11)5-2)9(12)13-3/h5H,2,4,6-7H2,1,3H3
InChIKeyGWLCODZBJKSYLM-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N-prop-2-enoylcarbamate?
The IUPAC name of methyl N-butyl-N-prop-2-enoylcarbamate (CID 22894440) is methyl N-butyl-N-prop-2-enoylcarbamate.
What is the SMILES notation for methyl N-butyl-N-prop-2-enoylcarbamate?
The canonical SMILES for methyl N-butyl-N-prop-2-enoylcarbamate is C=CC(=O)N(CCCC)C(=O)OC.
What is the InChIKey of methyl N-butyl-N-prop-2-enoylcarbamate?
The InChIKey is GWLCODZBJKSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6-7-10(8(11)5-2)9(12)13-3/h5H,2,4,6-7H2,1,3H3.
What are the key properties of methyl N-butyl-N-prop-2-enoylcarbamate?
methyl N-butyl-N-prop-2-enoylcarbamate has a molecular weight of 185.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N-prop-2-enoylcarbamate is sourced from PubChem (CID 22894440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).