(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate

C10H15NO5 — CID 163819212

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate
SMILESCCCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H15NO5/c1-3-4-5-11-9(12)14-6-8-7(2)15-10(13)16-8/h3-6H2,1-2H3,(H,11,12)
InChIKeyNTYZLYJFGDZYCN-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.57
Rot. Bonds5

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate (PubChem CID 163819212) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate
PubChem CID163819212
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate
SMILESCCCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H15NO5/c1-3-4-5-11-9(12)14-6-8-7(2)15-10(13)16-8/h3-6H2,1-2H3,(H,11,12)
InChIKeyNTYZLYJFGDZYCN-UHFFFAOYSA-N
XLogP1.57
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate (CID 163819212) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate is CCCCNC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate?
The InChIKey is NTYZLYJFGDZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-4-5-11-9(12)14-6-8-7(2)15-10(13)16-8/h3-6H2,1-2H3,(H,11,12).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate has a molecular weight of 229.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-butylcarbamate is sourced from PubChem (CID 163819212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).