4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H16FN3O3 — CID 106669732

IUPAC4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CC(O)C(O)C2)c(F)c1
InChIInChI=1S/C12H16FN3O3/c13-9-3-7(12(14)15-19)1-2-8(9)4-16-5-10(17)11(18)6-16/h1-3,10-11,17-19H,4-6H2,(H2,14,15)
InChIKeyGXHGYNPZBRSSIP-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.54
Rot. Bonds3

About 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 106669732) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID106669732
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CC(O)C(O)C2)c(F)c1
InChIInChI=1S/C12H16FN3O3/c13-9-3-7(12(14)15-19)1-2-8(9)4-16-5-10(17)11(18)6-16/h1-3,10-11,17-19H,4-6H2,(H2,14,15)
InChIKeyGXHGYNPZBRSSIP-UHFFFAOYSA-N
XLogP-0.54
TPSA102.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76903859
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76936229
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032481
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
CID 114482975
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629968

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 106669732) is 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CN2CC(O)C(O)C2)c(F)c1.
What is the InChIKey of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is GXHGYNPZBRSSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-9-3-7(12(14)15-19)1-2-8(9)4-16-5-10(17)11(18)6-16/h1-3,10-11,17-19H,4-6H2,(H2,14,15).
What are the key properties of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 269.28 g/mol, XLogP of -0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106669732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).