methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate

C13H25N3O2 — CID 109453366

IUPACmethyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C13H25N3O2/c1-12(2)9-16(13(12,3)4)11(14-5)15-8-7-10(17)18-6/h7-9H2,1-6H3,(H,14,15)
InChIKeyBNVBTRQNVFEGAV-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.25
Rot. Bonds3

About methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate

methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate (PubChem CID 109453366) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate
PubChem CID109453366
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C13H25N3O2/c1-12(2)9-16(13(12,3)4)11(14-5)15-8-7-10(17)18-6/h7-9H2,1-6H3,(H,14,15)
InChIKeyBNVBTRQNVFEGAV-UHFFFAOYSA-N
XLogP1.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 109453890
N-(5-methoxypentyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453954
methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 109452967
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N-(2-cyclopropylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453863
methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
CID 109452409
N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109452688
N-tert-butyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451887
N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664
N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
CID 109453945
N-[2-[ethyl(propan-2-yl)amino]ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453638
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate (CID 109453366) is methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CC(C)(C)C1(C)C.
What is the InChIKey of methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate?
The InChIKey is BNVBTRQNVFEGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-12(2)9-16(13(12,3)4)11(14-5)15-8-7-10(17)18-6/h7-9H2,1-6H3,(H,14,15).
What are the key properties of methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate?
methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate has a molecular weight of 255.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate is sourced from PubChem (CID 109453366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).