[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone

C16H18F3NO4 — CID 154811745

IUPAC[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-11(2-4-13)14(22)20-7-12-5-6-23-10-15(12,8-20)9-21/h1-4,12,21H,5-10H2/t12-,15+/m0/s1
InChIKeyTXMNNRWBGNRKPN-SWLSCSKDSA-N
MW345.32 g/mol
LogP2.06
Rot. Bonds3

About [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone

[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 154811745) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID154811745
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-11(2-4-13)14(22)20-7-12-5-6-23-10-15(12,8-20)9-21/h1-4,12,21H,5-10H2/t12-,15+/m0/s1
InChIKeyTXMNNRWBGNRKPN-SWLSCSKDSA-N
XLogP2.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 116629329
1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione
CID 164688436
(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
CID 137344750
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172657136
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 154812000

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 154811745) is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is TXMNNRWBGNRKPN-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-11(2-4-13)14(22)20-7-12-5-6-23-10-15(12,8-20)9-21/h1-4,12,21H,5-10H2/t12-,15+/m0/s1.
What are the key properties of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 345.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 154811745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).