(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H20F3NO5 — CID 120628919

IUPAC(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CC1c1ccccc1OC(F)(F)F)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20F3NO5/c20-19(21,22)28-15-4-2-1-3-12(15)13-7-14(13)16(24)23-8-11-9-27-6-5-18(11,10-23)17(25)26/h1-4,11,13-14H,5-10H2,(H,25,26)/t11-,13?,14?,18+/m0/s1
InChIKeyVCAQGKHCRSUFLR-HKSNIRPXSA-N
MW399.37 g/mol
LogP2.64
Rot. Bonds4

About (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628919) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628919
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CC1c1ccccc1OC(F)(F)F)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20F3NO5/c20-19(21,22)28-15-4-2-1-3-12(15)13-7-14(13)16(24)23-8-11-9-27-6-5-18(11,10-23)17(25)26/h1-4,11,13-14H,5-10H2,(H,25,26)/t11-,13?,14?,18+/m0/s1
InChIKeyVCAQGKHCRSUFLR-HKSNIRPXSA-N
XLogP2.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628919) is (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(C1CC1c1ccccc1OC(F)(F)F)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is VCAQGKHCRSUFLR-HKSNIRPXSA-N. The full InChI is InChI=1S/C19H20F3NO5/c20-19(21,22)28-15-4-2-1-3-12(15)13-7-14(13)16(24)23-8-11-9-27-6-5-18(11,10-23)17(25)26/h1-4,11,13-14H,5-10H2,(H,25,26)/t11-,13?,14?,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).