(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H11Br2NO6 — CID 98100529

IUPAC(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3O[C@H]2C(Br)=C3Br)cc1
InChIInChI=1S/C15H11Br2NO6/c16-9-10(17)12-8(15(22)23)7(11(9)24-12)13(19)18-6-3-1-5(2-4-6)14(20)21/h1-4,7-8,11-12H,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,11-,12-/m1/s1
InChIKeyCXAUTYWPHAIQED-GAJNKVMBSA-N
MW461.06 g/mol
LogP2.42
Rot. Bonds4

About (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98100529) has the molecular formula C15H11Br2NO6 and a molecular weight of 461.06 g/mol. Its IUPAC name is (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98100529
Molecular FormulaC15H11Br2NO6
Molecular Weight461.06 g/mol
Exact Mass458.90
IUPAC Name(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3O[C@H]2C(Br)=C3Br)cc1
InChIInChI=1S/C15H11Br2NO6/c16-9-10(17)12-8(15(22)23)7(11(9)24-12)13(19)18-6-3-1-5(2-4-6)14(20)21/h1-4,7-8,11-12H,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,11-,12-/m1/s1
InChIKeyCXAUTYWPHAIQED-GAJNKVMBSA-N
XLogP2.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.06
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2755015
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98100529) is (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3O[C@H]2C(Br)=C3Br)cc1.
What is the InChIKey of (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CXAUTYWPHAIQED-GAJNKVMBSA-N. The full InChI is InChI=1S/C15H11Br2NO6/c16-9-10(17)12-8(15(22)23)7(11(9)24-12)13(19)18-6-3-1-5(2-4-6)14(20)21/h1-4,7-8,11-12H,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,11-,12-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 461.06 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98100529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).