(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H17NO5S — CID 98042845

IUPAC(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)/t7-,8-,9+,10+,11-/m0/s1
InChIKeyXIRXKFDSWCTJQG-DAWVFNFOSA-N
MW299.35 g/mol
LogP-0.19
Rot. Bonds3

About (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98042845) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98042845
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)/t7-,8-,9+,10+,11-/m0/s1
InChIKeyXIRXKFDSWCTJQG-DAWVFNFOSA-N
XLogP-0.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
(1R,6R)-N-[(3R)-1,1-dioxothiolan-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98205718
(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 154871667
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
2-N-cycloheptyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138181
(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40635398

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98042845) is (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XIRXKFDSWCTJQG-DAWVFNFOSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98042845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).