[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone

C16H20ClNO3 — CID 97484651

IUPAC[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
SMILESCCO[C@@H]1CCN(C(=O)c2cccc(Cl)c2)[C@H]2CCO[C@H]12
InChIInChI=1S/C16H20ClNO3/c1-2-20-14-6-8-18(13-7-9-21-15(13)14)16(19)11-4-3-5-12(17)10-11/h3-5,10,13-15H,2,6-9H2,1H3/t13-,14+,15-/m0/s1
InChIKeyWEPDZGDGNIDICM-ZNMIVQPWSA-N
MW309.79 g/mol
LogP2.75
Rot. Bonds3

About [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone

[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone (PubChem CID 97484651) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
PubChem CID97484651
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
SMILESCCO[C@@H]1CCN(C(=O)c2cccc(Cl)c2)[C@H]2CCO[C@H]12
InChIInChI=1S/C16H20ClNO3/c1-2-20-14-6-8-18(13-7-9-21-15(13)14)16(19)11-4-3-5-12(17)10-11/h3-5,10,13-15H,2,6-9H2,1H3/t13-,14+,15-/m0/s1
InChIKeyWEPDZGDGNIDICM-ZNMIVQPWSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 155879137
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
[(4aR,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 134690177
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
CID 97365304
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone
CID 125182939
(3-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methanone
CID 118752972
[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133139635
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97485675
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [(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) is [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone is CCO[C@@H]1CCN(C(=O)c2cccc(Cl)c2)[C@H]2CCO[C@H]12.
What is the InChIKey of [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone?
The InChIKey is WEPDZGDGNIDICM-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-20-14-6-8-18(13-7-9-21-15(13)14)16(19)11-4-3-5-12(17)10-11/h3-5,10,13-15H,2,6-9H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone?
[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone has a molecular weight of 309.79 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 97484651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).