(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid

C14H15BrFNO4 — CID 151756084

IUPAC(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid
SMILESCCN1OC[C@@H]2[C@@H](C(=O)O)OC[C@@]21c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO4/c1-2-17-14(9-5-8(15)3-4-11(9)16)7-20-12(13(18)19)10(14)6-21-17/h3-5,10,12H,2,6-7H2,1H3,(H,18,19)/t10-,12+,14-/m1/s1
InChIKeyRPOISVYJQXPVSK-SCDSUCTJSA-N
MW360.18 g/mol
LogP2.15
Rot. Bonds3

About (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid

(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid (PubChem CID 151756084) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid
PubChem CID151756084
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid
SMILESCCN1OC[C@@H]2[C@@H](C(=O)O)OC[C@@]21c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO4/c1-2-17-14(9-5-8(15)3-4-11(9)16)7-20-12(13(18)19)10(14)6-21-17/h3-5,10,12H,2,6-7H2,1H3,(H,18,19)/t10-,12+,14-/m1/s1
InChIKeyRPOISVYJQXPVSK-SCDSUCTJSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid with MolForge

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Related Compounds

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CID 122462083
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
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6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
CID 118961654
N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
CID 134460222
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CID 159812832
ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
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4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
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(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
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N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid?
The IUPAC name of (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid (CID 151756084) is (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid is CCN1OC[C@@H]2[C@@H](C(=O)O)OC[C@@]21c1cc(Br)ccc1F.
What is the InChIKey of (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid?
The InChIKey is RPOISVYJQXPVSK-SCDSUCTJSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-2-17-14(9-5-8(15)3-4-11(9)16)7-20-12(13(18)19)10(14)6-21-17/h3-5,10,12H,2,6-7H2,1H3,(H,18,19)/t10-,12+,14-/m1/s1.
What are the key properties of (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid?
(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid is sourced from PubChem (CID 151756084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).