(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H22FNO2 — CID 97379119

IUPAC(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1
InChIInChI=1S/C16H22FNO2/c1-19-11-14-6-7-15-16(20-14)8-9-18(15)10-12-2-4-13(17)5-3-12/h2-5,14-16H,6-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyOGHVEFSYHCSWDB-BZUAXINKSA-N
MW279.35 g/mol
LogP2.59
Rot. Bonds4

About (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379119) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379119
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1
InChIInChI=1S/C16H22FNO2/c1-19-11-14-6-7-15-16(20-14)8-9-18(15)10-12-2-4-13(17)5-3-12/h2-5,14-16H,6-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyOGHVEFSYHCSWDB-BZUAXINKSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,5S,7aR)-5-(methoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124790695
(3aS,5S,7aS)-5-(methoxymethyl)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124811956
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
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
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
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
2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155828578
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98894577
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460588
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869425
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379119) is (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1.
What is the InChIKey of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is OGHVEFSYHCSWDB-BZUAXINKSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-19-11-14-6-7-15-16(20-14)8-9-18(15)10-12-2-4-13(17)5-3-12/h2-5,14-16H,6-11H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 279.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).