tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate

C13H26N4O2 — CID 167069673

IUPACtert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-9-6-10(16-11(14)15-5)8-17(7-9)12(18)19-13(2,3)4/h9-10H,6-8H2,1-5H3,(H3,14,15,16)/t9-,10+/m1/s1
InChIKeyGTSFQAAMKVILKT-ZJUUUORDSA-N
MW270.38 g/mol
LogP1.17
Rot. Bonds1

About tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (PubChem CID 167069673) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
PubChem CID167069673
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nametert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-9-6-10(16-11(14)15-5)8-17(7-9)12(18)19-13(2,3)4/h9-10H,6-8H2,1-5H3,(H3,14,15,16)/t9-,10+/m1/s1
InChIKeyGTSFQAAMKVILKT-ZJUUUORDSA-N
XLogP1.17
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (CID 167069673) is tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is C/N=C(\N)N[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The InChIKey is GTSFQAAMKVILKT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-9-6-10(16-11(14)15-5)8-17(7-9)12(18)19-13(2,3)4/h9-10H,6-8H2,1-5H3,(H3,14,15,16)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 167069673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).