(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C16H20F2N2O2 — CID 138011244

IUPAC(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cc(F)c(CNC(=O)[C@]23CNC[C@H]2CCOC3)c(F)c1
InChIInChI=1S/C16H20F2N2O2/c1-10-4-13(17)12(14(18)5-10)7-20-15(21)16-8-19-6-11(16)2-3-22-9-16/h4-5,11,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,16+/m1/s1
InChIKeyDHSSHMXTUHRXDX-BZNIZROVSA-N
MW310.34 g/mol
LogP1.52
Rot. Bonds3

About (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138011244) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138011244
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cc(F)c(CNC(=O)[C@]23CNC[C@H]2CCOC3)c(F)c1
InChIInChI=1S/C16H20F2N2O2/c1-10-4-13(17)12(14(18)5-10)7-20-15(21)16-8-19-6-11(16)2-3-22-9-16/h4-5,11,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,16+/m1/s1
InChIKeyDHSSHMXTUHRXDX-BZNIZROVSA-N
XLogP1.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138011244) is (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is Cc1cc(F)c(CNC(=O)[C@]23CNC[C@H]2CCOC3)c(F)c1.
What is the InChIKey of (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is DHSSHMXTUHRXDX-BZNIZROVSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-10-4-13(17)12(14(18)5-10)7-20-15(21)16-8-19-6-11(16)2-3-22-9-16/h4-5,11,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,16+/m1/s1.
What are the key properties of (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 310.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138011244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).