(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H14NO4S- — CID 11890795

IUPAC(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCSc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)c1
InChIInChI=1S/C15H15NO4S/c1-21-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyYFSIDMCOOIWPEQ-XQHKEYJVSA-M
MW304.35 g/mol
LogP0.67
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11890795) has the molecular formula C15H14NO4S- and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11890795
Molecular FormulaC15H14NO4S-
Molecular Weight304.35 g/mol
Exact Mass304.06
IUPAC Name(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCSc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)c1
InChIInChI=1S/C15H15NO4S/c1-21-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyYFSIDMCOOIWPEQ-XQHKEYJVSA-M
XLogP0.67
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.67
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

(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11869095
(1R,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724821
(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724804
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135507
(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879385
(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903017
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426571
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11890795) is (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CSc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)c1.
What is the InChIKey of (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YFSIDMCOOIWPEQ-XQHKEYJVSA-M. The full InChI is InChI=1S/C15H15NO4S/c1-21-9-4-2-3-8(7-9)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11890795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).