N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

C17H19FN2O5 — CID 25390318

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19FN2O5/c1-2-6-19-14(21)8-12-15(22)16(23)13(25-12)9-20-17(24)10-4-3-5-11(18)7-10/h1,3-5,7,12-13,15-16,22-23H,6,8-9H2,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyAESDNZAHIYIEPS-LQKXBSAESA-N
MW350.35 g/mol
LogP-0.82
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 25390318) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID25390318
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19FN2O5/c1-2-6-19-14(21)8-12-15(22)16(23)13(25-12)9-20-17(24)10-4-3-5-11(18)7-10/h1,3-5,7,12-13,15-16,22-23H,6,8-9H2,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyAESDNZAHIYIEPS-LQKXBSAESA-N
XLogP-0.82
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 53382664
N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]benzamide
CID 155545409
N-[5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-fluoro-benzamide
CID 5275929
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
N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
CID 11865661
N-[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
CID 11865677
N-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
CID 14542598

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (CID 25390318) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is AESDNZAHIYIEPS-LQKXBSAESA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-2-6-19-14(21)8-12-15(22)16(23)13(25-12)9-20-17(24)10-4-3-5-11(18)7-10/h1,3-5,7,12-13,15-16,22-23H,6,8-9H2,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 350.35 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 25390318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).