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

C11H18F2N2O2 — CID 138010773

IUPAC(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H18F2N2O2/c1-10(12,13)5-15-9(16)11-6-14-4-8(11)2-3-17-7-11/h8,14H,2-7H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyBLQJJQYCAABKLH-KCJUWKMLSA-N
MW248.27 g/mol
LogP0.38
Rot. Bonds3

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

(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138010773) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138010773
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H18F2N2O2/c1-10(12,13)5-15-9(16)11-6-14-4-8(11)2-3-17-7-11/h8,14H,2-7H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyBLQJJQYCAABKLH-KCJUWKMLSA-N
XLogP0.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138010773) is (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is CC(F)(F)CNC(=O)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is BLQJJQYCAABKLH-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-10(12,13)5-15-9(16)11-6-14-4-8(11)2-3-17-7-11/h8,14H,2-7H2,1H3,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 248.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138010773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).