1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one

C21H26F2N2O3 — CID 138015814

IUPAC1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one
SMILESCC(=O)N1CC2(CCN(C(=O)CCc3cc(F)ccc3F)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C21H26F2N2O3/c1-14(26)25-13-21(17-11-28-12-19(17)25)6-8-24(9-7-21)20(27)5-2-15-10-16(22)3-4-18(15)23/h3-4,10,17,19H,2,5-9,11-13H2,1H3/t17-,19+/m0/s1
InChIKeyZBKRHJYUTNDEEN-PKOBYXMFSA-N
MW392.45 g/mol
LogP2.38
Rot. Bonds3

About 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one

1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one (PubChem CID 138015814) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one
PubChem CID138015814
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one
SMILESCC(=O)N1CC2(CCN(C(=O)CCc3cc(F)ccc3F)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C21H26F2N2O3/c1-14(26)25-13-21(17-11-28-12-19(17)25)6-8-24(9-7-21)20(27)5-2-15-10-16(22)3-4-18(15)23/h3-4,10,17,19H,2,5-9,11-13H2,1H3/t17-,19+/m0/s1
InChIKeyZBKRHJYUTNDEEN-PKOBYXMFSA-N
XLogP2.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
1-[(3aR,6aS)-1'-(2-chlorofuran-3-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]ethanone
CID 138015786
3-(2,5-difluorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759252
4-[3-(2,5-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 119215938
3-(2,5-difluorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647221
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 133123141
3-(2,5-difluorophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120569523
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 167815653
3-(2,5-difluorophenyl)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129346179

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one?
The IUPAC name of 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one (CID 138015814) is 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one is CC(=O)N1CC2(CCN(C(=O)CCc3cc(F)ccc3F)CC2)[C@H]2COC[C@H]21.
What is the InChIKey of 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one?
The InChIKey is ZBKRHJYUTNDEEN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-14(26)25-13-21(17-11-28-12-19(17)25)6-8-24(9-7-21)20(27)5-2-15-10-16(22)3-4-18(15)23/h3-4,10,17,19H,2,5-9,11-13H2,1H3/t17-,19+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one?
1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one has a molecular weight of 392.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-acetylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-3-(2,5-difluorophenyl)propan-1-one is sourced from PubChem (CID 138015814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).