(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine

C17H21F3N4O3 — CID 167171105

IUPAC(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
SMILESN[C@@H]1CCN2CCN(c3c([N+](=O)[O-])ccc(OC4CC4)c3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C17H21F3N4O3/c18-17(19,20)15-14(27-10-1-2-10)4-3-12(24(25)26)16(15)23-8-7-22-6-5-11(21)13(22)9-23/h3-4,10-11,13H,1-2,5-9,21H2/t11-,13+/m1/s1
InChIKeyGACVJKCDLITHRM-YPMHNXCESA-N
MW386.37 g/mol
LogP2.38
Rot. Bonds4

About (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine

(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine (PubChem CID 167171105) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound Name(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
PubChem CID167171105
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
SMILESN[C@@H]1CCN2CCN(c3c([N+](=O)[O-])ccc(OC4CC4)c3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C17H21F3N4O3/c18-17(19,20)15-14(27-10-1-2-10)4-3-12(24(25)26)16(15)23-8-7-22-6-5-11(21)13(22)9-23/h3-4,10-11,13H,1-2,5-9,21H2/t11-,13+/m1/s1
InChIKeyGACVJKCDLITHRM-YPMHNXCESA-N
XLogP2.38
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The IUPAC name of (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine (CID 167171105) is (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The canonical SMILES for (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine is N[C@@H]1CCN2CCN(c3c([N+](=O)[O-])ccc(OC4CC4)c3C(F)(F)F)C[C@@H]12.
What is the InChIKey of (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The InChIKey is GACVJKCDLITHRM-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21F3N4O3/c18-17(19,20)15-14(27-10-1-2-10)4-3-12(24(25)26)16(15)23-8-7-22-6-5-11(21)13(22)9-23/h3-4,10-11,13H,1-2,5-9,21H2/t11-,13+/m1/s1.
What are the key properties of (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine has a molecular weight of 386.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 167171105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).