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

C12H23FN4O2 — CID 167070975

IUPACtert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23FN4O2/c1-12(2,3)19-11(18)17-6-8(13)5-9(7-17)16-10(14)15-4/h8-9H,5-7H2,1-4H3,(H3,14,15,16)/t8-,9-/m0/s1
InChIKeyJXZCCFPQUFURCS-IUCAKERBSA-N
MW274.34 g/mol
LogP0.87
Rot. Bonds1

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

tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (PubChem CID 167070975) has the molecular formula C12H23FN4O2 and a molecular weight of 274.34 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
PubChem CID167070975
Molecular FormulaC12H23FN4O2
Molecular Weight274.34 g/mol
Exact Mass274.18
IUPAC Nametert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23FN4O2/c1-12(2,3)19-11(18)17-6-8(13)5-9(7-17)16-10(14)15-4/h8-9H,5-7H2,1-4H3,(H3,14,15,16)/t8-,9-/m0/s1
InChIKeyJXZCCFPQUFURCS-IUCAKERBSA-N
XLogP0.87
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.87
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 tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (CID 167070975) is tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is C/N=C(\N)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The InChIKey is JXZCCFPQUFURCS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H23FN4O2/c1-12(2,3)19-11(18)17-6-8(13)5-9(7-17)16-10(14)15-4/h8-9H,5-7H2,1-4H3,(H3,14,15,16)/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 167070975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).