(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C10H8BrNO3 — CID 973847

IUPAC(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C10H8BrNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1
InChIKeyPPLKIMIGZSEKTE-SECBINFHSA-N
MW270.08 g/mol
LogP2.03
Rot. Bonds2

About (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 973847) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID973847
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C10H8BrNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1
InChIKeyPPLKIMIGZSEKTE-SECBINFHSA-N
XLogP2.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
3-(3,4-dibromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863025
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302199
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754
[(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 1093680
[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 1093681

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 973847) is (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)[C@H]1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is PPLKIMIGZSEKTE-SECBINFHSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 270.08 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 973847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).