tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide

C15H31IN4O2 — CID 110032329

IUPACtert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2.HI/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5;/h11-12H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyFTUOIWIXVMFQGK-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide (PubChem CID 110032329) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
PubChem CID110032329
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC Nametert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2.HI/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5;/h11-12H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyFTUOIWIXVMFQGK-UHFFFAOYSA-N
XLogP2.42
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.42
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 110032352
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083006
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl 3-[(5-methylhexan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538164
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
1-[(1-methylpiperidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912317
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242462
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide (CID 110032329) is tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide is CC(C)C/N=C(\N)NCC1CCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
The InChIKey is FTUOIWIXVMFQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-11(2)8-17-13(16)18-9-12-6-7-19(10-12)14(20)21-15(3,4)5;/h11-12H,6-10H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 2.42, 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-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110032329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).