tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate

C15H27N5O2 — CID 145316463

IUPACtert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate
SMILES[H]/N=C1\CNCC(C)N1/C(=N/[H])C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N5O2/c1-10-8-18-9-12(16)20(10)13(17)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16-18H,5-9H2,1-4H3/b16-12+,17-13+
InChIKeyVOKGTMCPSSGPMK-UNZYHPAISA-N
MW309.41 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate (PubChem CID 145316463) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate
PubChem CID145316463
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Nametert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate
SMILES[H]/N=C1\CNCC(C)N1/C(=N/[H])C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N5O2/c1-10-8-18-9-12(16)20(10)13(17)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16-18H,5-9H2,1-4H3/b16-12+,17-13+
InChIKeyVOKGTMCPSSGPMK-UNZYHPAISA-N
XLogP1.63
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-carbamimidoylpyrrolidine-1-carboxylate
CID 53420003
tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate
CID 91991804
tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
CID 42614596
Tert-butyl 2-carbamimidoylpiperidine-1-carboxylate
CID 50986444
tert-butyl (2S)-2-(4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70825328
tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
CID 89336937
tert-butyl N-[(3S)-1-(2-cyanoethanimidoyl)pyrrolidin-3-yl]carbamate
CID 90935683
tert-butyl N-[1-(ethylamino)-1-methyliminopentan-2-yl]-N-methylcarbamate
CID 123848410
tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239380
Tert-butyl 4-amino-2-iminopiperidine-1-carboxylate
CID 139825301
tert-butyl (2S)-2-(1lambda3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate
CID 142722129
Tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane
CID 143475808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate (CID 145316463) is tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate is [H]/N=C1\CNCC(C)N1/C(=N/[H])C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate?
The InChIKey is VOKGTMCPSSGPMK-UNZYHPAISA-N. The full InChI is InChI=1S/C15H27N5O2/c1-10-8-18-9-12(16)20(10)13(17)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16-18H,5-9H2,1-4H3/b16-12+,17-13+.
What are the key properties of tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).