(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C17H21FN2O3 — CID 97386904

IUPAC(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCNC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ccc(C)c(F)c3)C[C@H]21
InChIInChI=1S/C17H21FN2O3/c1-10-3-4-11(5-15(10)18)17(22)20-6-12-8-23-9-14(13(12)7-20)16(21)19-2/h3-5,12-14H,6-9H2,1-2H3,(H,19,21)/t12-,13-,14-/m1/s1
InChIKeyJKWMPJMXKGEMJW-MGPQQGTHSA-N
MW320.36 g/mol
LogP1.21
Rot. Bonds2

About (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 97386904) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID97386904
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCNC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ccc(C)c(F)c3)C[C@H]21
InChIInChI=1S/C17H21FN2O3/c1-10-3-4-11(5-15(10)18)17(22)20-6-12-8-23-9-14(13(12)7-20)16(21)19-2/h3-5,12-14H,6-9H2,1-2H3,(H,19,21)/t12-,13-,14-/m1/s1
InChIKeyJKWMPJMXKGEMJW-MGPQQGTHSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide 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 (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 97386904) is (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ccc(C)c(F)c3)C[C@H]21.
What is the InChIKey of (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is JKWMPJMXKGEMJW-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-10-3-4-11(5-15(10)18)17(22)20-6-12-8-23-9-14(13(12)7-20)16(21)19-2/h3-5,12-14H,6-9H2,1-2H3,(H,19,21)/t12-,13-,14-/m1/s1.
What are the key properties of (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 320.36 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-2-(3-fluoro-4-methylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 97386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).