(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H22F3NO4 — CID 120626623

IUPAC(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22F3NO4/c17-16(18,19)11-3-1-2-10(6-11)13(21)20-7-12-8-24-5-4-15(12,9-20)14(22)23/h10-12H,1-9H2,(H,22,23)/t10?,11?,12-,15+/m0/s1
InChIKeyKRPCENFQIKKSNM-RJVJFLMVSA-N
MW349.35 g/mol
LogP2.30
Rot. Bonds2

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

(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626623) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626623
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22F3NO4/c17-16(18,19)11-3-1-2-10(6-11)13(21)20-7-12-8-24-5-4-15(12,9-20)14(22)23/h10-12H,1-9H2,(H,22,23)/t10?,11?,12-,15+/m0/s1
InChIKeyKRPCENFQIKKSNM-RJVJFLMVSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-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-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628111
(3aS,7aS)-2-(2-cyclopentyl-2-methylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628487
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628321
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232339
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232340
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627074
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628919
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 154869230

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626623) is (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(C1CCCC(C(F)(F)F)C1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is KRPCENFQIKKSNM-RJVJFLMVSA-N. The full InChI is InChI=1S/C16H22F3NO4/c17-16(18,19)11-3-1-2-10(6-11)13(21)20-7-12-8-24-5-4-15(12,9-20)14(22)23/h10-12H,1-9H2,(H,22,23)/t10?,11?,12-,15+/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).