N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide

C13H16FN3O3 — CID 76995430

IUPACN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCO2)c(F)c1
InChIInChI=1S/C13H16FN3O3/c14-10-6-8(12(15)17-19)3-4-9(10)7-16-13(18)11-2-1-5-20-11/h3-4,6,11,19H,1-2,5,7H2,(H2,15,17)(H,16,18)
InChIKeyLSOZLENGBRZGEJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.72
Rot. Bonds4

About N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide

N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 76995430) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
PubChem CID76995430
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCO2)c(F)c1
InChIInChI=1S/C13H16FN3O3/c14-10-6-8(12(15)17-19)3-4-9(10)7-16-13(18)11-2-1-5-20-11/h3-4,6,11,19H,1-2,5,7H2,(H2,15,17)(H,16,18)
InChIKeyLSOZLENGBRZGEJ-UHFFFAOYSA-N
XLogP0.72
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114827088
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 76995398
4-[(cyclopropylsulfamoylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 114812348
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028031
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide (CID 76995430) is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide is NC(=NO)c1ccc(CNC(=O)C2CCCO2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is LSOZLENGBRZGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-10-6-8(12(15)17-19)3-4-9(10)7-16-13(18)11-2-1-5-20-11/h3-4,6,11,19H,1-2,5,7H2,(H2,15,17)(H,16,18).
What are the key properties of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide?
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 281.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 76995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).