(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H21FN2O4 — CID 137338466

IUPAC(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1oc(-c2ccccc2F)nc1CN1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21FN2O4/c1-12-16(21-17(26-12)14-4-2-3-5-15(14)20)9-22-8-13-10-25-7-6-19(13,11-22)18(23)24/h2-5,13H,6-11H2,1H3,(H,23,24)/t13-,19+/m1/s1
InChIKeyGSXFWKVEQRHXQW-YJYMSZOUSA-N
MW360.39 g/mol
LogP2.71
Rot. Bonds4

About (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137338466) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137338466
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1oc(-c2ccccc2F)nc1CN1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21FN2O4/c1-12-16(21-17(26-12)14-4-2-3-5-15(14)20)9-22-8-13-10-25-7-6-19(13,11-22)18(23)24/h2-5,13H,6-11H2,1H3,(H,23,24)/t13-,19+/m1/s1
InChIKeyGSXFWKVEQRHXQW-YJYMSZOUSA-N
XLogP2.71
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137338466) is (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1oc(-c2ccccc2F)nc1CN1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is GSXFWKVEQRHXQW-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-12-16(21-17(26-12)14-4-2-3-5-15(14)20)9-22-8-13-10-25-7-6-19(13,11-22)18(23)24/h2-5,13H,6-11H2,1H3,(H,23,24)/t13-,19+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137338466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).