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

C15H14BrNO3 — CID 6589429

IUPAC(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14BrNO3/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(19)20/h1-5,7-9,12-13H,6H2,(H,17,18)(H,19,20)/t8-,9+,12+,13+/m1/s1
InChIKeyJJDHAQBGWLIXPE-PSJXJDHFSA-N
MW336.19 g/mol
LogP2.91
Rot. Bonds3

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

(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6589429) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6589429
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14BrNO3/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(19)20/h1-5,7-9,12-13H,6H2,(H,17,18)(H,19,20)/t8-,9+,12+,13+/m1/s1
InChIKeyJJDHAQBGWLIXPE-PSJXJDHFSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124868393
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
7-[(3-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 5337762
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124822416

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6589429) is (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1cccc(Br)c1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JJDHAQBGWLIXPE-PSJXJDHFSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(19)20/h1-5,7-9,12-13H,6H2,(H,17,18)(H,19,20)/t8-,9+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6589429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).