tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate

C12H24N4O2 — CID 67673083

IUPACtert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
SMILES[H]/N=C(\N)N1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-8-9-4-6-16(7-5-9)10(13)14/h9H,4-8H2,1-3H3,(H3,13,14)(H,15,17)
InChIKeySGWCLPCTGQWCTD-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.12
Rot. Bonds2

About tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate

tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate (PubChem CID 67673083) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
PubChem CID67673083
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Nametert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
SMILES[H]/N=C(\N)N1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-8-9-4-6-16(7-5-9)10(13)14/h9H,4-8H2,1-3H3,(H3,13,14)(H,15,17)
InChIKeySGWCLPCTGQWCTD-UHFFFAOYSA-N
XLogP1.12
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
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 N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate (CID 67673083) is tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate is [H]/N=C(\N)N1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate?
The InChIKey is SGWCLPCTGQWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-8-9-4-6-16(7-5-9)10(13)14/h9H,4-8H2,1-3H3,(H3,13,14)(H,15,17).
What are the key properties of tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 67673083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).