2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

C17H25FN2O4 — CID 40777837

IUPAC2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25FN2O4/c1-10(2)20-15(21)7-13-16(22)17(23)14(24-13)9-19-8-11-3-5-12(18)6-4-11/h3-6,10,13-14,16-17,19,22-23H,7-9H2,1-2H3,(H,20,21)/t13-,14+,16-,17+/m0/s1
InChIKeySLXKACSBWGSJOW-HDEZJCGLSA-N
MW340.40 g/mol
LogP0.32
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 40777837) has the molecular formula C17H25FN2O4 and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
PubChem CID40777837
Molecular FormulaC17H25FN2O4
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25FN2O4/c1-10(2)20-15(21)7-13-16(22)17(23)14(24-13)9-19-8-11-3-5-12(18)6-4-11/h3-6,10,13-14,16-17,19,22-23H,7-9H2,1-2H3,(H,20,21)/t13-,14+,16-,17+/m0/s1
InChIKeySLXKACSBWGSJOW-HDEZJCGLSA-N
XLogP0.32
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (CID 40777837) is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is SLXKACSBWGSJOW-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H25FN2O4/c1-10(2)20-15(21)7-13-16(22)17(23)14(24-13)9-19-8-11-3-5-12(18)6-4-11/h3-6,10,13-14,16-17,19,22-23H,7-9H2,1-2H3,(H,20,21)/t13-,14+,16-,17+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 340.40 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40777837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).