(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H23NO3S — CID 98426468

IUPAC(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-2-6-16(13-5-7-20(18,19)10-13)15(17)14-9-11-3-4-12(14)8-11/h3-4,11-14H,2,5-10H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyTWFSTHNQNJTEIY-IGQOVBAYSA-N
MW297.42 g/mol
LogP1.62
Rot. Bonds4

About (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98426468) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98426468
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-2-6-16(13-5-7-20(18,19)10-13)15(17)14-9-11-3-4-12(14)8-11/h3-4,11-14H,2,5-10H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyTWFSTHNQNJTEIY-IGQOVBAYSA-N
XLogP1.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60846071
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid
CID 54946073
(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylcyclohex-3-ene-1-carboxamide
CID 95266358
N-ethyl-N-piperidin-4-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54923298
N-(1,1-dioxothiolan-3-yl)-N-propylpiperidine-3-carboxamide
CID 119268053
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
CID 97449842
2-[(1S)-cyclopent-2-en-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 52556128
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98426468) is (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is TWFSTHNQNJTEIY-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-6-16(13-5-7-20(18,19)10-13)15(17)14-9-11-3-4-12(14)8-11/h3-4,11-14H,2,5-10H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 297.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98426468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).