[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone

C15H23F3N2O3 — CID 138011229

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(CO)(C(F)(F)F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)13(9-21)2-4-20(5-3-13)12(22)14-8-19-7-11(14)1-6-23-10-14/h11,19,21H,1-10H2/t11-,14+/m1/s1
InChIKeyUDOXSUFQIPHGRX-RISCZKNCSA-N
MW336.35 g/mol
LogP0.78
Rot. Bonds2

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 138011229) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID138011229
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(CO)(C(F)(F)F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)13(9-21)2-4-20(5-3-13)12(22)14-8-19-7-11(14)1-6-23-10-14/h11,19,21H,1-10H2/t11-,14+/m1/s1
InChIKeyUDOXSUFQIPHGRX-RISCZKNCSA-N
XLogP0.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-fluoropiperidin-1-yl)((3aR,7R,7aR)-octahydropyrano[3,4-c]pyrrol-7-yl)methanone
CID 124245215
(3aS,7aS)-N-[(4-fluorocyclohexyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010624
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 138010661
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 138010665
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010773
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
CID 138010920
(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010995
(3aS,7aS)-N-(3,3-difluoro-2,2-dimethylbutyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011001
(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
(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011467
(3aS,7aS)-N-(3,3,3-trifluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014926
(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 154807693

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone (CID 138011229) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(N1CCC(CO)(C(F)(F)F)CC1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is UDOXSUFQIPHGRX-RISCZKNCSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c16-15(17,18)13(9-21)2-4-20(5-3-13)12(22)14-8-19-7-11(14)1-6-23-10-14/h11,19,21H,1-10H2/t11-,14+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 336.35 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138011229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).