tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate

C12H24N4O2 — CID 143567383

IUPACtert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)16-7-5-6-9(8-16)15-10(13)14-4/h9H,5-8H2,1-4H3,(H3,13,14,15)/t9-/m1/s1
InChIKeyNPSCXRRTUXKPMZ-SECBINFHSA-N
MW256.35 g/mol
LogP0.92
Rot. Bonds1

About tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (PubChem CID 143567383) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
PubChem CID143567383
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Nametert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC/N=C(\N)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)16-7-5-6-9(8-16)15-10(13)14-4/h9H,5-8H2,1-4H3,(H3,13,14,15)/t9-/m1/s1
InChIKeyNPSCXRRTUXKPMZ-SECBINFHSA-N
XLogP0.92
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.92
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 3-amino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75512886
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 (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-(diaminomethylideneamino)-5-fluoropiperidine-1-carboxylate
CID 176288839
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 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 (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate (CID 143567383) is tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is C/N=C(\N)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
The InChIKey is NPSCXRRTUXKPMZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)16-7-5-6-9(8-16)15-10(13)14-4/h9H,5-8H2,1-4H3,(H3,13,14,15)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 143567383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).