2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate

C11H17NO3 — CID 68977615

IUPAC2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate
SMILESCC(C)COC(=O)NC1CC2C=CC1O2
InChIInChI=1S/C11H17NO3/c1-7(2)6-14-11(13)12-9-5-8-3-4-10(9)15-8/h3-4,7-10H,5-6H2,1-2H3,(H,12,13)
InChIKeyBQLPAIRVQZZYBP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.46
Rot. Bonds3

About 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate

2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate (PubChem CID 68977615) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate
PubChem CID68977615
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate
SMILESCC(C)COC(=O)NC1CC2C=CC1O2
InChIInChI=1S/C11H17NO3/c1-7(2)6-14-11(13)12-9-5-8-3-4-10(9)15-8/h3-4,7-10H,5-6H2,1-2H3,(H,12,13)
InChIKeyBQLPAIRVQZZYBP-UHFFFAOYSA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.46
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 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate (CID 68977615) is 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate is CC(C)COC(=O)NC1CC2C=CC1O2.
What is the InChIKey of 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate?
The InChIKey is BQLPAIRVQZZYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)6-14-11(13)12-9-5-8-3-4-10(9)15-8/h3-4,7-10H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate?
2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate is sourced from PubChem (CID 68977615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).