N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide

C14H18FN3O3 — CID 114827088

IUPACN-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)NCc2ccc(/C(N)=N/O)cc2F)CO1
InChIInChI=1S/C14H18FN3O3/c1-8-4-11(7-21-8)14(19)17-6-10-3-2-9(5-12(10)15)13(16)18-20/h2-3,5,8,11,20H,4,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyPORYVICLUPFRBA-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.96
Rot. Bonds4

About N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide

N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide (PubChem CID 114827088) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
PubChem CID114827088
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)NCc2ccc(/C(N)=N/O)cc2F)CO1
InChIInChI=1S/C14H18FN3O3/c1-8-4-11(7-21-8)14(19)17-6-10-3-2-9(5-12(10)15)13(16)18-20/h2-3,5,8,11,20H,4,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyPORYVICLUPFRBA-UHFFFAOYSA-N
XLogP0.96
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.96
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-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
CID 76995430
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 107809867
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 76995398
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629968
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide (CID 114827088) is N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide is CC1CC(C(=O)NCc2ccc(/C(N)=N/O)cc2F)CO1.
What is the InChIKey of N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide?
The InChIKey is PORYVICLUPFRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-8-4-11(7-21-8)14(19)17-6-10-3-2-9(5-12(10)15)13(16)18-20/h2-3,5,8,11,20H,4,6-7H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide?
N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 0.96, 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-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114827088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).