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

C16H17F3N2O4 — CID 154812106

IUPAC(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)10-2-1-3-12(6-10)20-14(24)21-7-11-4-5-25-9-15(11,8-21)13(22)23/h1-3,6,11H,4-5,7-9H2,(H,20,24)(H,22,23)/t11-,15+/m0/s1
InChIKeyHSUFGFOBPGAXMK-XHDPSFHLSA-N
MW358.32 g/mol
LogP2.66
Rot. Bonds2

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

(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154812106) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154812106
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)10-2-1-3-12(6-10)20-14(24)21-7-11-4-5-25-9-15(11,8-21)13(22)23/h1-3,6,11H,4-5,7-9H2,(H,20,24)(H,22,23)/t11-,15+/m0/s1
InChIKeyHSUFGFOBPGAXMK-XHDPSFHLSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R)-N-[3-(trifluoromethyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 99822435
(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089433
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
4-methyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 138386808
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805623
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
3-[bis(2-methylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140227
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154812106) is (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HSUFGFOBPGAXMK-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)10-2-1-3-12(6-10)20-14(24)21-7-11-4-5-25-9-15(11,8-21)13(22)23/h1-3,6,11H,4-5,7-9H2,(H,20,24)(H,22,23)/t11-,15+/m0/s1.
What are the key properties of (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154812106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).