[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C16H22FNO3 — CID 137343266

IUPAC[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccc(F)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c1
InChIInChI=1S/C16H22FNO3/c1-20-14-2-3-15(17)12(6-14)7-18-8-13-9-21-5-4-16(13,10-18)11-19/h2-3,6,13,19H,4-5,7-11H2,1H3/t13-,16-/m1/s1
InChIKeyHJNMUFSBFXZRHE-CZUORRHYSA-N
MW295.35 g/mol
LogP1.67
Rot. Bonds4

About [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137343266) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137343266
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccc(F)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c1
InChIInChI=1S/C16H22FNO3/c1-20-14-2-3-15(17)12(6-14)7-18-8-13-9-21-5-4-16(13,10-18)11-19/h2-3,6,13,19H,4-5,7-11H2,1H3/t13-,16-/m1/s1
InChIKeyHJNMUFSBFXZRHE-CZUORRHYSA-N
XLogP1.67
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137343266) is [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is COc1ccc(F)c(CN2C[C@@H]3COCC[C@]3(CO)C2)c1.
What is the InChIKey of [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is HJNMUFSBFXZRHE-CZUORRHYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-20-14-2-3-15(17)12(6-14)7-18-8-13-9-21-5-4-16(13,10-18)11-19/h2-3,6,13,19H,4-5,7-11H2,1H3/t13-,16-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 295.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137343266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).