(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C16H23FN2O4 — CID 25314712

IUPAC(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C16H23FN2O4/c1-21-7-6-18-14-15(20)13(12-9-22-16(14)23-12)19-8-10-2-4-11(17)5-3-10/h2-5,12-16,18-20H,6-9H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBHISAHWLOUZINM-DGXTUMSLSA-N
MW326.37 g/mol
LogP0.00
Rot. Bonds7

About (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314712) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314712
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C16H23FN2O4/c1-21-7-6-18-14-15(20)13(12-9-22-16(14)23-12)19-8-10-2-4-11(17)5-3-10/h2-5,12-16,18-20H,6-9H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBHISAHWLOUZINM-DGXTUMSLSA-N
XLogP0.00
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314712) is (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is BHISAHWLOUZINM-DGXTUMSLSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-21-7-6-18-14-15(20)13(12-9-22-16(14)23-12)19-8-10-2-4-11(17)5-3-10/h2-5,12-16,18-20H,6-9H2,1H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 326.37 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).