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

C17H21ClN2O4 — CID 138015786

IUPAC1-[(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
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccoc3Cl)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H21ClN2O4/c1-11(21)20-10-17(13-8-23-9-14(13)20)3-5-19(6-4-17)16(22)12-2-7-24-15(12)18/h2,7,13-14H,3-6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyWSXGEDBGNQABGM-UONOGXRCSA-N
MW352.82 g/mol
LogP2.03
Rot. Bonds1

About 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

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 (PubChem CID 138015786) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138015786
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-[(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
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccoc3Cl)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H21ClN2O4/c1-11(21)20-10-17(13-8-23-9-14(13)20)3-5-19(6-4-17)16(22)12-2-7-24-15(12)18/h2,7,13-14H,3-6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyWSXGEDBGNQABGM-UONOGXRCSA-N
XLogP2.03
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(2-chlorofuran-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 106685117
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
(2-chlorofuran-3-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 106685458
1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile
CID 114284183
(2-chlorofuran-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 106686990
(2-chlorofuran-3-yl)-[3-(oxan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 138000825
[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(3-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 138015776
1-(2-chlorofuran-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 106689355
(2-chlorofuran-3-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 106687354
[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone
CID 154788429
(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 128981287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC2(CCN(C(=O)c3ccoc3Cl)CC2)[C@H]2COC[C@H]21.
What is the InChIKey of 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?
The InChIKey is WSXGEDBGNQABGM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-11(21)20-10-17(13-8-23-9-14(13)20)3-5-19(6-4-17)16(22)12-2-7-24-15(12)18/h2,7,13-14H,3-6,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 352.82 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).