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

C16H17ClFNO4 — CID 120627757

IUPAC(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17ClFNO4/c17-12-2-1-3-13(18)11(12)6-14(20)19-7-10-8-23-5-4-16(10,9-19)15(21)22/h1-3,10H,4-9H2,(H,21,22)/t10-,16+/m0/s1
InChIKeyAQLIDHNWOCXTLC-MGPLVRAMSA-N
MW341.77 g/mol
LogP1.97
Rot. Bonds3

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

(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627757) has the molecular formula C16H17ClFNO4 and a molecular weight of 341.77 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627757
Molecular FormulaC16H17ClFNO4
Molecular Weight341.77 g/mol
Exact Mass341.08
IUPAC Name(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17ClFNO4/c17-12-2-1-3-13(18)11(12)6-14(20)19-7-10-8-23-5-4-16(10,9-19)15(21)22/h1-3,10H,4-9H2,(H,21,22)/t10-,16+/m0/s1
InChIKeyAQLIDHNWOCXTLC-MGPLVRAMSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627757) is (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(Cc1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is AQLIDHNWOCXTLC-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H17ClFNO4/c17-12-2-1-3-13(18)11(12)6-14(20)19-7-10-8-23-5-4-16(10,9-19)15(21)22/h1-3,10H,4-9H2,(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 341.77 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).