tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate

C11H21N2O2- — CID 59347490

IUPACtert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
SMILES[CH2-]N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C11H21N2O2/c1-9-8-12(5)6-7-13(9)10(14)15-11(2,3)4/h9H,5-8H2,1-4H3/q-1
InChIKeyBRERLLDSKVGEMV-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.72
Rot. Bonds

About tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate

tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate (PubChem CID 59347490) has the molecular formula C11H21N2O2- and a molecular weight of 213.30 g/mol. Its IUPAC name is tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
PubChem CID59347490
Molecular FormulaC11H21N2O2-
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Nametert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
SMILES[CH2-]N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C11H21N2O2/c1-9-8-12(5)6-7-13(9)10(14)15-11(2,3)4/h9H,5-8H2,1-4H3/q-1
InChIKeyBRERLLDSKVGEMV-UHFFFAOYSA-N
XLogP1.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate (CID 59347490) is tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate is [CH2-]N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate?
The InChIKey is BRERLLDSKVGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-9-8-12(5)6-7-13(9)10(14)15-11(2,3)4/h9H,5-8H2,1-4H3/q-1.
What are the key properties of tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate?
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate has a molecular weight of 213.30 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59347490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).