[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone

C17H27NO3 — CID 126454718

IUPAC[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone
SMILESO=C([C@@H]1CCCOC1)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H27NO3/c19-16(13-3-2-8-21-11-13)18-12-17(6-9-20-10-7-17)14-4-1-5-15(14)18/h13-15H,1-12H2/t13-,14-,15+/m1/s1
InChIKeyPQRIEKJOMPRNGG-KFWWJZLASA-N
MW293.41 g/mol
LogP2.22
Rot. Bonds1

About [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone

[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone (PubChem CID 126454718) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone
PubChem CID126454718
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone
SMILESO=C([C@@H]1CCCOC1)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H27NO3/c19-16(13-3-2-8-21-11-13)18-12-17(6-9-20-10-7-17)14-4-1-5-15(14)18/h13-15H,1-12H2/t13-,14-,15+/m1/s1
InChIKeyPQRIEKJOMPRNGG-KFWWJZLASA-N
XLogP2.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone with MolForge

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Related Compounds

(3aS,6aS)-N-(1-oxaspiro[5.5]undecan-4-yl)spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
CID 128676424
(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
CID 128614510
3-(oxane-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62758263
(2-aminocyclopentyl)-(oxan-3-yl)methanone
CID 107138398
(3R)-oxane-3-carboxylic acid
CID 42554318
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
methyl 4-(oxane-3-carbonyl)morpholine-3-carboxylate
CID 113247602
(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone
CID 128539680
(4-aminopiperidin-1-yl)-(oxan-3-yl)methanone
CID 62760326
oxane-3-carbonyl oxane-3-carboperoxoate
CID 23083566
oxane-3-carboxamide
CID 22714381
oxan-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853203

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone?
The IUPAC name of [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone (CID 126454718) is [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone?
The canonical SMILES for [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone is O=C([C@@H]1CCCOC1)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone?
The InChIKey is PQRIEKJOMPRNGG-KFWWJZLASA-N. The full InChI is InChI=1S/C17H27NO3/c19-16(13-3-2-8-21-11-13)18-12-17(6-9-20-10-7-17)14-4-1-5-15(14)18/h13-15H,1-12H2/t13-,14-,15+/m1/s1.
What are the key properties of [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone?
[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone has a molecular weight of 293.41 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone is sourced from PubChem (CID 126454718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).