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

C17H23NO4 — CID 97477868

IUPAC1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCO[C@@H]1CCN(C(=O)COc2ccccc2C)[C@H]2CCO[C@H]12
InChIInChI=1S/C17H23NO4/c1-12-5-3-4-6-14(12)22-11-16(19)18-9-7-15(20-2)17-13(18)8-10-21-17/h3-6,13,15,17H,7-11H2,1-2H3/t13-,15+,17-/m0/s1
InChIKeyUSAZWSRQEALJAB-LXZKKBNFSA-N
MW305.37 g/mol
LogP1.78
Rot. Bonds4

About 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

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 (PubChem CID 97477868) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
PubChem CID97477868
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCO[C@@H]1CCN(C(=O)COc2ccccc2C)[C@H]2CCO[C@H]12
InChIInChI=1S/C17H23NO4/c1-12-5-3-4-6-14(12)22-11-16(19)18-9-7-15(20-2)17-13(18)8-10-21-17/h3-6,13,15,17H,7-11H2,1-2H3/t13-,15+,17-/m0/s1
InChIKeyUSAZWSRQEALJAB-LXZKKBNFSA-N
XLogP1.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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-(4-fluoro-2-methoxyphenyl)ethanone
CID 97485402
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
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97484389
[(3aR,7R,7aR)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124788545
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
2-[2-[3-(2-methoxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987997
2-(2,4-dimethylphenoxy)-1-[3-(2-methoxycyclopentyl)morpholin-4-yl]ethanone
CID 167905349
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CCN(C(=O)COc2ccccc2C)[C@H]2CCO[C@H]12.
What is the InChIKey of 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?
The InChIKey is USAZWSRQEALJAB-LXZKKBNFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-5-3-4-6-14(12)22-11-16(19)18-9-7-15(20-2)17-13(18)8-10-21-17/h3-6,13,15,17H,7-11H2,1-2H3/t13-,15+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 305.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97477868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).