tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate

C11H22N4O2 — CID 91991804

IUPACtert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)14-8-5-4-6-15(7-8)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)(H,14,16)
InChIKeyYIGMSJYDEVDGRN-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.87
Rot. Bonds1

About tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate

tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate (PubChem CID 91991804) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate
PubChem CID91991804
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Nametert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)14-8-5-4-6-15(7-8)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)(H,14,16)
InChIKeyYIGMSJYDEVDGRN-UHFFFAOYSA-N
XLogP0.87
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.87
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'}

Analyze tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(1-carbamoylpiperidin-2-yl)ethyl]carbamate
CID 75457860
tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
CID 56698928
tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
CID 67673083
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167070975
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl N-[(3R,5S)-1-carbamoyl-5-fluoropiperidin-3-yl]carbamate
CID 174350769
tert-butyl N-[(3R,5S)-5-fluoro-1-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 174350903
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate
CID 59424123
1,1-Dimethylethyl N-((3S)-1-methyl-3-piperidinyl)carbamate
CID 59862812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate (CID 91991804) is tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate is [H]/N=C(\N)N1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate?
The InChIKey is YIGMSJYDEVDGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)14-8-5-4-6-15(7-8)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)(H,14,16).
What are the key properties of tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate?
tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate has a molecular weight of 242.32 g/mol, XLogP of 0.87, 1 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-3-yl)carbamate is sourced from PubChem (CID 91991804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).