(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H18F3NO4 — CID 120683154

IUPAC(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)11-3-5-13(6-4-11)25-9-14(22)21-8-12-2-1-7-16(12,10-21)15(23)24/h3-6,12H,1-2,7-10H2,(H,23,24)/t12-,16+/m0/s1
InChIKeyMVSICZWQHGSIRG-BLLLJJGKSA-N
MW357.33 g/mol
LogP2.80
Rot. Bonds4

About (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683154) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683154
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)11-3-5-13(6-4-11)25-9-14(22)21-8-12-2-1-7-16(12,10-21)15(23)24/h3-6,12H,1-2,7-10H2,(H,23,24)/t12-,16+/m0/s1
InChIKeyMVSICZWQHGSIRG-BLLLJJGKSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
(3aS,6aR)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006661
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681885
(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089433
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50967946
(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683154) is (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is MVSICZWQHGSIRG-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)11-3-5-13(6-4-11)25-9-14(22)21-8-12-2-1-7-16(12,10-21)15(23)24/h3-6,12H,1-2,7-10H2,(H,23,24)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).