(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H14BrNO5 — CID 129425746

IUPAC(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H14BrNO5/c17-10-4-3-9(15(20)21)6-11(10)18-14(19)12-7-1-2-8(5-7)13(12)16(22)23/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,12+,13+/m0/s1
InChIKeyOOIROZIWDSJDPB-GYBADROVSA-N
MW380.19 g/mol
LogP2.61
Rot. Bonds4

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

(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 129425746) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID129425746
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H14BrNO5/c17-10-4-3-9(15(20)21)6-11(10)18-14(19)12-7-1-2-8(5-7)13(12)16(22)23/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,12+,13+/m0/s1
InChIKeyOOIROZIWDSJDPB-GYBADROVSA-N
XLogP2.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124804722
(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219
3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885929
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 129425746) is (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)c1ccc(Br)c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OOIROZIWDSJDPB-GYBADROVSA-N. The full InChI is InChI=1S/C16H14BrNO5/c17-10-4-3-9(15(20)21)6-11(10)18-14(19)12-7-1-2-8(5-7)13(12)16(22)23/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)(H,22,23)/t7-,8-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 380.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 129425746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).