tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate

C12H21NO3 — CID 90998343

IUPACtert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate
SMILESC=C1COC(C)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h9-10H,1,6-7H2,2-5H3,(H,13,14)
InChIKeySKGAADHNGJCURA-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate

tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate (PubChem CID 90998343) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate
PubChem CID90998343
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate
SMILESC=C1COC(C)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h9-10H,1,6-7H2,2-5H3,(H,13,14)
InChIKeySKGAADHNGJCURA-UHFFFAOYSA-N
XLogP2.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate (CID 90998343) is tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate is C=C1COC(C)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate?
The InChIKey is SKGAADHNGJCURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h9-10H,1,6-7H2,2-5H3,(H,13,14).
What are the key properties of tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate?
tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-5-methylideneoxan-3-yl)carbamate is sourced from PubChem (CID 90998343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).