1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one

C19H27NO3 — CID 97484205

IUPAC1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
SMILESCCO[C@@H]1CCN(C(=O)CCc2ccccc2C)[C@H]2CCO[C@H]12
InChIInChI=1S/C19H27NO3/c1-3-22-17-10-12-20(16-11-13-23-19(16)17)18(21)9-8-15-7-5-4-6-14(15)2/h4-7,16-17,19H,3,8-13H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyOGDQJPPDCLCRDU-SCTDSRPQSA-N
MW317.43 g/mol
LogP2.72
Rot. Bonds5

About 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one

1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 97484205) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID97484205
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
SMILESCCO[C@@H]1CCN(C(=O)CCc2ccccc2C)[C@H]2CCO[C@H]12
InChIInChI=1S/C19H27NO3/c1-3-22-17-10-12-20(16-11-13-23-19(16)17)18(21)9-8-15-7-5-4-6-14(15)2/h4-7,16-17,19H,3,8-13H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyOGDQJPPDCLCRDU-SCTDSRPQSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one with MolForge

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Related Compounds

1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
CID 97477868
[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
CID 97484651
1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 97485211
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
CID 97365261
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 97486516
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97365296
1-[(4aS,7S,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97388065
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one (CID 97484205) is 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one is CCO[C@@H]1CCN(C(=O)CCc2ccccc2C)[C@H]2CCO[C@H]12.
What is the InChIKey of 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is OGDQJPPDCLCRDU-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-22-17-10-12-20(16-11-13-23-19(16)17)18(21)9-8-15-7-5-4-6-14(15)2/h4-7,16-17,19H,3,8-13H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one?
1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 97484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).