1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea

C16H19FN2O6 — CID 102211135

IUPAC1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#C[C@H]1O[C@H](COc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19FN2O6/c17-10-4-6-11(7-5-10)24-9-13-15(21)14(20)12(25-13)3-1-2-8-19(23)16(18)22/h4-7,12-15,20-21,23H,2,8-9H2,(H2,18,22)/t12-,13-,14-,15+/m1/s1
InChIKeyRQAIWVQODYHSRF-TUVASFSCSA-N
MW354.33 g/mol
LogP-0.14
Rot. Bonds5

About 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea

1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea (PubChem CID 102211135) has the molecular formula C16H19FN2O6 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea
PubChem CID102211135
Molecular FormulaC16H19FN2O6
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#C[C@H]1O[C@H](COc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19FN2O6/c17-10-4-6-11(7-5-10)24-9-13-15(21)14(20)12(25-13)3-1-2-8-19(23)16(18)22/h4-7,12-15,20-21,23H,2,8-9H2,(H2,18,22)/t12-,13-,14-,15+/m1/s1
InChIKeyRQAIWVQODYHSRF-TUVASFSCSA-N
XLogP-0.14
TPSA125.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-N-hydroxyacetamide
CID 59882691
4-fluoro-N-[1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]phenyl]ethyl]benzamide
CID 143940464
N,N-diethyl-3-[(4-fluorophenoxy)methyl]oxiran-2-amine
CID 174187392
4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
CID 70125665
4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
CID 15471017
4-(4-fluorophenoxy)butanamide
CID 43244704
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006099
4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
2-[3-(4-fluorophenoxy)propyl-methylamino]propanamide
CID 46444990
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
N-(3-amino-4-methylpentyl)-2-(4-fluorophenoxy)-N-methylacetamide;hydrochloride
CID 119657243
1-[[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
CID 57012206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea (CID 102211135) is 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea is NC(=O)N(O)CCC#C[C@H]1O[C@H](COc2ccc(F)cc2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The InChIKey is RQAIWVQODYHSRF-TUVASFSCSA-N. The full InChI is InChI=1S/C16H19FN2O6/c17-10-4-6-11(7-5-10)24-9-13-15(21)14(20)12(25-13)3-1-2-8-19(23)16(18)22/h4-7,12-15,20-21,23H,2,8-9H2,(H2,18,22)/t12-,13-,14-,15+/m1/s1.
What are the key properties of 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea has a molecular weight of 354.33 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea is sourced from PubChem (CID 102211135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).