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

C21H30FNO3 — CID 97379164

IUPAC(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)cc1
InChIInChI=1S/C21H30FNO3/c22-18-3-1-16(2-4-18)13-23-10-7-21-20(23)6-5-19(26-21)15-25-14-17-8-11-24-12-9-17/h1-4,17,19-21H,5-15H2/t19-,20-,21-/m1/s1
InChIKeySKMUOYOTBQGKFQ-NJDAHSKKSA-N
MW363.47 g/mol
LogP3.39
Rot. Bonds6

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

(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379164) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379164
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)cc1
InChIInChI=1S/C21H30FNO3/c22-18-3-1-16(2-4-18)13-23-10-7-21-20(23)6-5-19(26-21)15-25-14-17-8-11-24-12-9-17/h1-4,17,19-21H,5-15H2/t19-,20-,21-/m1/s1
InChIKeySKMUOYOTBQGKFQ-NJDAHSKKSA-N
XLogP3.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379164) is (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)cc1.
What is the InChIKey of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is SKMUOYOTBQGKFQ-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H30FNO3/c22-18-3-1-16(2-4-18)13-23-10-7-21-20(23)6-5-19(26-21)15-25-14-17-8-11-24-12-9-17/h1-4,17,19-21H,5-15H2/t19-,20-,21-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 363.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).