tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate

C15H30N4O4S — CID 109466026

IUPACtert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N4O4S/c1-6-16-13(17-8-7-9-24(5,21)22)18-12-10-19(11-12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyQQPCSFWQHPILFG-UHFFFAOYSA-N
MW362.50 g/mol
LogP0.60
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466026) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466026
Molecular FormulaC15H30N4O4S
Molecular Weight362.50 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N4O4S/c1-6-16-13(17-8-7-9-24(5,21)22)18-12-10-19(11-12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyQQPCSFWQHPILFG-UHFFFAOYSA-N
XLogP0.60
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465431
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466026) is tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCCS(C)(=O)=O)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is QQPCSFWQHPILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-6-16-13(17-8-7-9-24(5,21)22)18-12-10-19(11-12)14(20)23-15(2,3)4/h12H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).