(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C16H22FNO2 — CID 97422554

IUPAC(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C16H22FNO2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17/h2-5,15H,6-12H2,1H3/t15-,16+/m1/s1
InChIKeyNHAGCVKGIQROMW-CVEARBPZSA-N
MW279.35 g/mol
LogP2.45
Rot. Bonds4

About (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97422554) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID97422554
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C16H22FNO2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17/h2-5,15H,6-12H2,1H3/t15-,16+/m1/s1
InChIKeyNHAGCVKGIQROMW-CVEARBPZSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 97422554) is (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is COC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2.
What is the InChIKey of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is NHAGCVKGIQROMW-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17/h2-5,15H,6-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 279.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 97422554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).