3-(carbamoyloxymethyl)but-3-enyl carbamate

C7H12N2O4 — CID 89382889

IUPAC3-(carbamoyloxymethyl)but-3-enyl carbamate
SMILESC=C(CCOC(N)=O)COC(N)=O
InChIInChI=1S/C7H12N2O4/c1-5(4-13-7(9)11)2-3-12-6(8)10/h1-4H2,(H2,8,10)(H2,9,11)
InChIKeyAXWAKTQAXZMPTF-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.12
Rot. Bonds5

About 3-(carbamoyloxymethyl)but-3-enyl carbamate

3-(carbamoyloxymethyl)but-3-enyl carbamate (PubChem CID 89382889) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-(carbamoyloxymethyl)but-3-enyl carbamate.

Molecular Properties

Compound Name3-(carbamoyloxymethyl)but-3-enyl carbamate
PubChem CID89382889
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name3-(carbamoyloxymethyl)but-3-enyl carbamate
SMILESC=C(CCOC(N)=O)COC(N)=O
InChIInChI=1S/C7H12N2O4/c1-5(4-13-7(9)11)2-3-12-6(8)10/h1-4H2,(H2,8,10)(H2,9,11)
InChIKeyAXWAKTQAXZMPTF-UHFFFAOYSA-N
XLogP0.12
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoyloxymethyl)but-3-enyl carbamate?
The IUPAC name of 3-(carbamoyloxymethyl)but-3-enyl carbamate (CID 89382889) is 3-(carbamoyloxymethyl)but-3-enyl carbamate.
What is the SMILES notation for 3-(carbamoyloxymethyl)but-3-enyl carbamate?
The canonical SMILES for 3-(carbamoyloxymethyl)but-3-enyl carbamate is C=C(CCOC(N)=O)COC(N)=O.
What is the InChIKey of 3-(carbamoyloxymethyl)but-3-enyl carbamate?
The InChIKey is AXWAKTQAXZMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-5(4-13-7(9)11)2-3-12-6(8)10/h1-4H2,(H2,8,10)(H2,9,11).
What are the key properties of 3-(carbamoyloxymethyl)but-3-enyl carbamate?
3-(carbamoyloxymethyl)but-3-enyl carbamate has a molecular weight of 188.18 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoyloxymethyl)but-3-enyl carbamate is sourced from PubChem (CID 89382889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).