methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate

C9H16FN3O2 — CID 122098870

IUPACmethyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate
SMILESCOC(=O)C(F)C/N=C(\N)NC1CCC1
InChIInChI=1S/C9H16FN3O2/c1-15-8(14)7(10)5-12-9(11)13-6-3-2-4-6/h6-7H,2-5H2,1H3,(H3,11,12,13)
InChIKeyBIFBCLHAGYRZIK-UHFFFAOYSA-N
MW217.24 g/mol
LogP-0.05
Rot. Bonds4

About methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate

methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate (PubChem CID 122098870) has the molecular formula C9H16FN3O2 and a molecular weight of 217.24 g/mol. Its IUPAC name is methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate
PubChem CID122098870
Molecular FormulaC9H16FN3O2
Molecular Weight217.24 g/mol
Exact Mass217.12
IUPAC Namemethyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate
SMILESCOC(=O)C(F)C/N=C(\N)NC1CCC1
InChIInChI=1S/C9H16FN3O2/c1-15-8(14)7(10)5-12-9(11)13-6-3-2-4-6/h6-7H,2-5H2,1H3,(H3,11,12,13)
InChIKeyBIFBCLHAGYRZIK-UHFFFAOYSA-N
XLogP-0.05
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate 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

1-cyclopropyl-2-(3-methoxy-2-methylpropyl)guanidine
CID 62363573
1-cyclopropyl-2-[(2R)-2-hydroxypropyl]guanidine
CID 131134548
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407
2-[[amino-(cyclopentylamino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117618
1-cyclopentyl-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 62367717
ethyl 2-[[amino-(cyclohexylamino)methylidene]amino]acetate
CID 62361877
1-cyclohexyl-2-ethylguanidine
CID 18727697
1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 62411955
3-[[amino-(cyclopentylamino)methylidene]amino]propanamide
CID 62364509
2-[[amino-(cyclohexylamino)methylidene]amino]-N,N-diethylacetamide
CID 112689629
1-cyclohexyl-2-(3-hydroxybutyl)guanidine
CID 64911703
1-cyclobutyl-2-[2-(1-methoxycyclobutyl)ethyl]guanidine
CID 122096356

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate?
The IUPAC name of methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate (CID 122098870) is methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate is COC(=O)C(F)C/N=C(\N)NC1CCC1.
What is the InChIKey of methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate?
The InChIKey is BIFBCLHAGYRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2/c1-15-8(14)7(10)5-12-9(11)13-6-3-2-4-6/h6-7H,2-5H2,1H3,(H3,11,12,13).
What are the key properties of methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate?
methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate has a molecular weight of 217.24 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(cyclobutylamino)methylidene]amino]-2-fluoropropanoate is sourced from PubChem (CID 122098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).