N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H25NO3S — CID 75413656

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-2-3-7-17(14-6-8-21(19,20)11-14)16(18)15-10-12-4-5-13(15)9-12/h4-5,12-15H,2-3,6-11H2,1H3
InChIKeySKVGLYWUVPWDAW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.01
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 75413656) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID75413656
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-2-3-7-17(14-6-8-21(19,20)11-14)16(18)15-10-12-4-5-13(15)9-12/h4-5,12-15H,2-3,6-11H2,1H3
InChIKeySKVGLYWUVPWDAW-UHFFFAOYSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 75413656) is N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCCN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SKVGLYWUVPWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-2-3-7-17(14-6-8-21(19,20)11-14)16(18)15-10-12-4-5-13(15)9-12/h4-5,12-15H,2-3,6-11H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 311.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 75413656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).