(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H28F3N3O3 — CID 118721313

IUPAC(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-2-22-4-3-13-6-18(13)14-5-17(10-20-7-14)21-11-15-8-19-9-16(15)12-21;3-2(4,5)1(6)7/h5,7,10,13,15-16,18-19H,2-4,6,8-9,11-12H2,1H3;(H,6,7)/t13-,15-,16+,18-;/m0./s1
InChIKeyJNLSCODRHBNQPH-QHIYURPZSA-N
MW415.46 g/mol
LogP2.90
Rot. Bonds6

About (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 118721313) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID118721313
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-2-22-4-3-13-6-18(13)14-5-17(10-20-7-14)21-11-15-8-19-9-16(15)12-21;3-2(4,5)1(6)7/h5,7,10,13,15-16,18-19H,2-4,6,8-9,11-12H2,1H3;(H,6,7)/t13-,15-,16+,18-;/m0./s1
InChIKeyJNLSCODRHBNQPH-QHIYURPZSA-N
XLogP2.90
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 118721313) is (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is JNLSCODRHBNQPH-QHIYURPZSA-N. The full InChI is InChI=1S/C18H27N3O.C2HF3O2/c1-2-22-4-3-13-6-18(13)14-5-17(10-20-7-14)21-11-15-8-19-9-16(15)12-21;3-2(4,5)1(6)7/h5,7,10,13,15-16,18-19H,2-4,6,8-9,11-12H2,1H3;(H,6,7)/t13-,15-,16+,18-;/m0./s1.
What are the key properties of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).