1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one

C19H27NO3 — CID 97369396

IUPAC1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)cc1
InChIInChI=1S/C19H27NO3/c1-3-22-17-7-4-15(5-8-17)6-9-19(21)20-11-10-18-16(13-20)12-14(2)23-18/h4-5,7-8,14,16,18H,3,6,9-13H2,1-2H3/t14-,16-,18-/m0/s1
InChIKeyDIIKZVNZHSFYIY-ZVZYQTTQSA-N
MW317.43 g/mol
LogP3.04
Rot. Bonds5

About 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one

1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one (PubChem CID 97369396) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one
PubChem CID97369396
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)cc1
InChIInChI=1S/C19H27NO3/c1-3-22-17-7-4-15(5-8-17)6-9-19(21)20-11-10-18-16(13-20)12-14(2)23-18/h4-5,7-8,14,16,18H,3,6,9-13H2,1-2H3/t14-,16-,18-/m0/s1
InChIKeyDIIKZVNZHSFYIY-ZVZYQTTQSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 124831511
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 97367330
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 124831614
1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 97392673
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
CID 124831498
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethanone
CID 133140414
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
3-(4-ethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 51092050
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97388836

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one (CID 97369396) is 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(CCC(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)cc1.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one?
The InChIKey is DIIKZVNZHSFYIY-ZVZYQTTQSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-22-17-7-4-15(5-8-17)6-9-19(21)20-11-10-18-16(13-20)12-14(2)23-18/h4-5,7-8,14,16,18H,3,6,9-13H2,1-2H3/t14-,16-,18-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one?
1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 97369396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).