[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate

C14H21NO3 — CID 12893931

IUPAC[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
SMILESCC(C)CC(=O)C1(COC(N)=O)CC2C=CC1C2
InChIInChI=1S/C14H21NO3/c1-9(2)5-12(16)14(8-18-13(15)17)7-10-3-4-11(14)6-10/h3-4,9-11H,5-8H2,1-2H3,(H2,15,17)
InChIKeyWWQFIUFWBPZJKZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.28
Rot. Bonds5

About [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate

[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate (PubChem CID 12893931) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate.

Molecular Properties

Compound Name[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
PubChem CID12893931
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
SMILESCC(C)CC(=O)C1(COC(N)=O)CC2C=CC1C2
InChIInChI=1S/C14H21NO3/c1-9(2)5-12(16)14(8-18-13(15)17)7-10-3-4-11(14)6-10/h3-4,9-11H,5-8H2,1-2H3,(H2,15,17)
InChIKeyWWQFIUFWBPZJKZ-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.28
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-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The IUPAC name of [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate (CID 12893931) is [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate.
What is the SMILES notation for [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The canonical SMILES for [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate is CC(C)CC(=O)C1(COC(N)=O)CC2C=CC1C2.
What is the InChIKey of [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The InChIKey is WWQFIUFWBPZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)5-12(16)14(8-18-13(15)17)7-10-3-4-11(14)6-10/h3-4,9-11H,5-8H2,1-2H3,(H2,15,17).
What are the key properties of [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate is sourced from PubChem (CID 12893931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).