tert-butyl 2-carbamimidoylpiperidine-1-carboxylate

C11H21N3O2 — CID 50986444

IUPACtert-butyl 2-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-8(14)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)
InChIKeyPKSOIBWMODHYAE-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl 2-carbamimidoylpiperidine-1-carboxylate

tert-butyl 2-carbamimidoylpiperidine-1-carboxylate (PubChem CID 50986444) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoylpiperidine-1-carboxylate
PubChem CID50986444
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl 2-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-8(14)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)
InChIKeyPKSOIBWMODHYAE-UHFFFAOYSA-N
XLogP1.71
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.71
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 2-carbamimidoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoylpiperidine-1-carboxylate (CID 50986444) is tert-butyl 2-carbamimidoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoylpiperidine-1-carboxylate is [H]/N=C(\N)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoylpiperidine-1-carboxylate?
The InChIKey is PKSOIBWMODHYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-8(14)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13).
What are the key properties of tert-butyl 2-carbamimidoylpiperidine-1-carboxylate?
tert-butyl 2-carbamimidoylpiperidine-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 50986444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).