[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate

C13H17N3O3 — CID 87106404

IUPAC[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate
SMILESCN1CC(C(=O)OCc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C13H17N3O3/c1-16-6-11(7-16)13(17)19-8-9-2-4-10(5-3-9)12(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15)
InChIKeyGIWXKOFJJPEVES-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.39
Rot. Bonds4

About [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate

[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate (PubChem CID 87106404) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate
PubChem CID87106404
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate
SMILESCN1CC(C(=O)OCc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C13H17N3O3/c1-16-6-11(7-16)13(17)19-8-9-2-4-10(5-3-9)12(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15)
InChIKeyGIWXKOFJJPEVES-UHFFFAOYSA-N
XLogP0.39
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
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

tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
CID 77001325
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
N'-hydroxy-4-(3,4,5-trimethylpiperazine-1-carbonyl)benzenecarboximidamide
CID 114539189
benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
CID 173328646
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
N'-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 24703247
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
4-(butoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43267729
N'-hydroxy-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 43372970
4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate?
The IUPAC name of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate (CID 87106404) is [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate?
The canonical SMILES for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate is CN1CC(C(=O)OCc2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate?
The InChIKey is GIWXKOFJJPEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16-6-11(7-16)13(17)19-8-9-2-4-10(5-3-9)12(14)15-18/h2-5,11,18H,6-8H2,1H3,(H2,14,15).
What are the key properties of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate?
[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate is sourced from PubChem (CID 87106404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).