tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate

C15H28N4O2 — CID 110032352

IUPACtert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N4O2/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5/h12H,1,6-10H2,2-5H3,(H3,16,17,18)
InChIKeyYGDQQCRNFFTLAS-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 110032352) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID110032352
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nametert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N4O2/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5/h12H,1,6-10H2,2-5H3,(H3,16,17,18)
InChIKeyYGDQQCRNFFTLAS-UHFFFAOYSA-N
XLogP1.72
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083006
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032329
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-[[[amino-(cycloheptylamino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032342
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 110032352) is tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate is C=C(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YGDQQCRNFFTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5/h12H,1,6-10H2,2-5H3,(H3,16,17,18).
What are the key properties of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110032352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).