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

C13H26N4O2 — CID 167069700

IUPACtert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\NC)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17-8-6-7-10(9-17)16-11(14-4)15-5/h10H,6-9H2,1-5H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHRAGLCPJMJPNJD-JTQLQIEISA-N
MW270.38 g/mol
LogP1.18
Rot. Bonds1

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

tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate (PubChem CID 167069700) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate
PubChem CID167069700
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nametert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\NC)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17-8-6-7-10(9-17)16-11(14-4)15-5/h10H,6-9H2,1-5H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHRAGLCPJMJPNJD-JTQLQIEISA-N
XLogP1.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.18
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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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056179
Tert-butyl 3-methylimino-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 136248774
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-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
CID 170121057
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-(1-carbamimidoylpiperidin-3-yl)carbamate
CID 91991804
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate (CID 167069700) is tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate is C/N=C(\NC)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate?
The InChIKey is HRAGLCPJMJPNJD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17-8-6-7-10(9-17)16-11(14-4)15-5/h10H,6-9H2,1-5H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 167069700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).