1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone

C17H22FNO3 — CID 124796363

IUPAC1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2)O1
InChIInChI=1S/C17H22FNO3/c1-21-11-14-5-6-15-16(22-14)7-8-19(15)17(20)10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeySIOXEORMDOPXKE-ARFHVFGLSA-N
MW307.36 g/mol
LogP2.16
Rot. Bonds4

About 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone

1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 124796363) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID124796363
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2)O1
InChIInChI=1S/C17H22FNO3/c1-21-11-14-5-6-15-16(22-14)7-8-19(15)17(20)10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeySIOXEORMDOPXKE-ARFHVFGLSA-N
XLogP2.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97460542
1-[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461117
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
1-[(5R)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one
CID 134689415
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
2-(3-fluorophenyl)-1-(2-piperidin-4-ylpyrrolidin-1-yl)ethanone
CID 60979358
2-(3-fluorophenyl)-1-[(2R)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394778
(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379119
1-[(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124788320
3-[[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155851289
1-[2-(3-fluorophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069665

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone (CID 124796363) is 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone is COC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2)O1.
What is the InChIKey of 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is SIOXEORMDOPXKE-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-21-11-14-5-6-15-16(22-14)7-8-19(15)17(20)10-12-3-2-4-13(18)9-12/h2-4,9,14-16H,5-8,10-11H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone?
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 307.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 124796363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).