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

C17H25FN2O5 — CID 40781607

IUPAC2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25FN2O5/c1-24-7-6-20-15(21)8-13-16(22)17(23)14(25-13)10-19-9-11-2-4-12(18)5-3-11/h2-5,13-14,16-17,19,22-23H,6-10H2,1H3,(H,20,21)/t13-,14+,16-,17+/m0/s1
InChIKeyCPCJBQXIIMAYQH-HDEZJCGLSA-N
MW356.39 g/mol
LogP-0.44
Rot. Bonds9

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

2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40781607) has the molecular formula C17H25FN2O5 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID40781607
Molecular FormulaC17H25FN2O5
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25FN2O5/c1-24-7-6-20-15(21)8-13-16(22)17(23)14(25-13)10-19-9-11-2-4-12(18)5-3-11/h2-5,13-14,16-17,19,22-23H,6-10H2,1H3,(H,20,21)/t13-,14+,16-,17+/m0/s1
InChIKeyCPCJBQXIIMAYQH-HDEZJCGLSA-N
XLogP-0.44
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
CID 66555198
(2R,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
CID 71720000
N-benzyl-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]acetamide
CID 72206067
2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 46888141
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 75536579
N-benzyl-2,3,4,5,6-pentahydroxy-hexanamide
CID 226313
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652227
N-(((2R,3S,4R)-4-amino-3-hydroxytetrahydrofuran-2-yl)methyl)-4-fluorobenzamide
CID 77059071
(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 10426919
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172

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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (CID 40781607) is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=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-(2-methoxyethyl)acetamide?
The InChIKey is CPCJBQXIIMAYQH-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H25FN2O5/c1-24-7-6-20-15(21)8-13-16(22)17(23)14(25-13)10-19-9-11-2-4-12(18)5-3-11/h2-5,13-14,16-17,19,22-23H,6-10H2,1H3,(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-(2-methoxyethyl)acetamide?
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 356.39 g/mol, XLogP of -0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40781607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).