(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H19F2NO4 — CID 137341835

IUPAC(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H19F2NO4/c17-15(18)23-13-4-2-1-3-11(13)7-19-8-12-9-22-6-5-16(12,10-19)14(20)21/h1-4,12,15H,5-10H2,(H,20,21)/t12-,16+/m1/s1
InChIKeyLJYHSJFTKKMSPJ-WBMJQRKESA-N
MW327.33 g/mol
LogP2.21
Rot. Bonds5

About (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137341835) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137341835
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H19F2NO4/c17-15(18)23-13-4-2-1-3-11(13)7-19-8-12-9-22-6-5-16(12,10-19)14(20)21/h1-4,12,15H,5-10H2,(H,20,21)/t12-,16+/m1/s1
InChIKeyLJYHSJFTKKMSPJ-WBMJQRKESA-N
XLogP2.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339931
(3aR,7aR)-2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343933
(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045387
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453
[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 137338799
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
(3aR,7aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336256
(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629166
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137341835) is (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(Cc1ccccc1OC(F)F)C2.
What is the InChIKey of (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LJYHSJFTKKMSPJ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-15(18)23-13-4-2-1-3-11(13)7-19-8-12-9-22-6-5-16(12,10-19)14(20)21/h1-4,12,15H,5-10H2,(H,20,21)/t12-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137341835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).