tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate

C12H23N3O2 — CID 70213847

IUPACtert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-8-5-6-9(10(13)14)7-15(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H3,13,14)/t8-,9+/m1/s1
InChIKeyPWKHLLQTMWGGTK-BDAKNGLRSA-N
MW241.33 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate

tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate (PubChem CID 70213847) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate
PubChem CID70213847
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-8-5-6-9(10(13)14)7-15(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H3,13,14)/t8-,9+/m1/s1
InChIKeyPWKHLLQTMWGGTK-BDAKNGLRSA-N
XLogP1.96
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.96
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 (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate (CID 70213847) is tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate is [H]/N=C(\N)[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate?
The InChIKey is PWKHLLQTMWGGTK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-8-5-6-9(10(13)14)7-15(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H3,13,14)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-carbamimidoyl-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 70213847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).