propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H19NO5S — CID 10891965

IUPACpropan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@@H](C(=O)NS(C)(=O)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO5S/c1-7(2)19-13(16)11-9-5-4-8(6-9)10(11)12(15)14-20(3,17)18/h4-5,7-11H,6H2,1-3H3,(H,14,15)/t8-,9+,10-,11+/m0/s1
InChIKeyZUGTWEGCRPNGDS-ZRUFSTJUSA-N
MW301.36 g/mol
LogP0.45
Rot. Bonds4

About propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10891965) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10891965
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namepropan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@@H](C(=O)NS(C)(=O)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO5S/c1-7(2)19-13(16)11-9-5-4-8(6-9)10(11)12(15)14-20(3,17)18/h4-5,7-11H,6H2,1-3H3,(H,14,15)/t8-,9+,10-,11+/m0/s1
InChIKeyZUGTWEGCRPNGDS-ZRUFSTJUSA-N
XLogP0.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101444932
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556814
1,3-dichloropropan-2-yl (1R,2R,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 129449271
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
bis(trimethylsilyl) (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101435000

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10891965) is propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)OC(=O)[C@H]1[C@@H](C(=O)NS(C)(=O)=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZUGTWEGCRPNGDS-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-7(2)19-13(16)11-9-5-4-8(6-9)10(11)12(15)14-20(3,17)18/h4-5,7-11H,6H2,1-3H3,(H,14,15)/t8-,9+,10-,11+/m0/s1.
What are the key properties of propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10891965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).