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

C14H22F2N2O2 — CID 138011084

IUPAC(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCC1(CNC(=O)[C@]23CNC[C@H]2CCOC3)CC(F)(F)C1
InChIInChI=1S/C14H22F2N2O2/c1-12(5-14(15,16)6-12)7-18-11(19)13-8-17-4-10(13)2-3-20-9-13/h10,17H,2-9H2,1H3,(H,18,19)/t10-,13+/m1/s1
InChIKeyGEIKBEUCYKKOCK-MFKMUULPSA-N
MW288.34 g/mol
LogP1.16
Rot. Bonds3

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

(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138011084) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138011084
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCC1(CNC(=O)[C@]23CNC[C@H]2CCOC3)CC(F)(F)C1
InChIInChI=1S/C14H22F2N2O2/c1-12(5-14(15,16)6-12)7-18-11(19)13-8-17-4-10(13)2-3-20-9-13/h10,17H,2-9H2,1H3,(H,18,19)/t10-,13+/m1/s1
InChIKeyGEIKBEUCYKKOCK-MFKMUULPSA-N
XLogP1.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138011084) is (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is CC1(CNC(=O)[C@]23CNC[C@H]2CCOC3)CC(F)(F)C1.
What is the InChIKey of (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is GEIKBEUCYKKOCK-MFKMUULPSA-N. The full InChI is InChI=1S/C14H22F2N2O2/c1-12(5-14(15,16)6-12)7-18-11(19)13-8-17-4-10(13)2-3-20-9-13/h10,17H,2-9H2,1H3,(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 288.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138011084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).