(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]

C18H28F2N4O — CID 138012801

IUPAC(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]
SMILESCCN1CC2(CCN(Cc3nccn3CC(F)F)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C18H28F2N4O/c1-2-23-13-18(14-11-25-12-15(14)23)3-6-22(7-4-18)10-17-21-5-8-24(17)9-16(19)20/h5,8,14-16H,2-4,6-7,9-13H2,1H3/t14-,15+/m0/s1
InChIKeyMVBXMSNVTDMDGV-LSDHHAIUSA-N
MW354.45 g/mol
LogP2.08
Rot. Bonds5

About (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]

(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] (PubChem CID 138012801) has the molecular formula C18H28F2N4O and a molecular weight of 354.45 g/mol. Its IUPAC name is (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine].

Molecular Properties

Compound Name(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]
PubChem CID138012801
Molecular FormulaC18H28F2N4O
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]
SMILESCCN1CC2(CCN(Cc3nccn3CC(F)F)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C18H28F2N4O/c1-2-23-13-18(14-11-25-12-15(14)23)3-6-22(7-4-18)10-17-21-5-8-24(17)9-16(19)20/h5,8,14-16H,2-4,6-7,9-13H2,1H3/t14-,15+/m0/s1
InChIKeyMVBXMSNVTDMDGV-LSDHHAIUSA-N
XLogP2.08
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]?
The IUPAC name of (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] (CID 138012801) is (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine].
What is the SMILES notation for (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]?
The canonical SMILES for (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] is CCN1CC2(CCN(Cc3nccn3CC(F)F)CC2)[C@H]2COC[C@H]21.
What is the InChIKey of (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]?
The InChIKey is MVBXMSNVTDMDGV-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H28F2N4O/c1-2-23-13-18(14-11-25-12-15(14)23)3-6-22(7-4-18)10-17-21-5-8-24(17)9-16(19)20/h5,8,14-16H,2-4,6-7,9-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]?
(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] has a molecular weight of 354.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine] is sourced from PubChem (CID 138012801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).