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

C18H25NO3 — CID 97367330

IUPAC1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1
InChIInChI=1S/C18H25NO3/c1-3-21-16-6-4-14(5-7-16)11-18(20)19-9-8-17-15(12-19)10-13(2)22-17/h4-7,13,15,17H,3,8-12H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyUKSJIBBNFFPTMD-JLJPHGGASA-N
MW303.40 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 97367330) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID97367330
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1
InChIInChI=1S/C18H25NO3/c1-3-21-16-6-4-14(5-7-16)11-18(20)19-9-8-17-15(12-19)10-13(2)22-17/h4-7,13,15,17H,3,8-12H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyUKSJIBBNFFPTMD-JLJPHGGASA-N
XLogP2.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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,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
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-[(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-[(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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
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
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110743420
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
2-(4-ethoxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 110396830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(CC(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is UKSJIBBNFFPTMD-JLJPHGGASA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-21-16-6-4-14(5-7-16)11-18(20)19-9-8-17-15(12-19)10-13(2)22-17/h4-7,13,15,17H,3,8-12H2,1-2H3/t13-,15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 303.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97367330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).