(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H22FNO4 — CID 120627854

IUPAC(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C19H22FNO4/c20-15-4-1-3-13(9-15)18(5-2-6-18)16(22)21-10-14-11-25-8-7-19(14,12-21)17(23)24/h1,3-4,9,14H,2,5-8,10-12H2,(H,23,24)/t14-,19+/m0/s1
InChIKeyUUBUSTLUWZPZNW-IFXJQAMLSA-N
MW347.39 g/mol
LogP2.20
Rot. Bonds3

About (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627854) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627854
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C19H22FNO4/c20-15-4-1-3-13(9-15)18(5-2-6-18)16(22)21-10-14-11-25-8-7-19(14,12-21)17(23)24/h1,3-4,9,14H,2,5-8,10-12H2,(H,23,24)/t14-,19+/m0/s1
InChIKeyUUBUSTLUWZPZNW-IFXJQAMLSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-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 (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627854) is (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2cccc(F)c2)CCC1.
What is the InChIKey of (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is UUBUSTLUWZPZNW-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H22FNO4/c20-15-4-1-3-13(9-15)18(5-2-6-18)16(22)21-10-14-11-25-8-7-19(14,12-21)17(23)24/h1,3-4,9,14H,2,5-8,10-12H2,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(3-fluorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).