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

C14H27FN4O2 — CID 109466162

IUPACtert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCF)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27FN4O2/c1-5-16-12(17-8-6-7-15)18-11-9-19(10-11)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyJLZCHSWAJVIGSR-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.52
Rot. Bonds5

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

tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466162) has the molecular formula C14H27FN4O2 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466162
Molecular FormulaC14H27FN4O2
Molecular Weight302.39 g/mol
Exact Mass302.21
IUPAC Nametert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCF)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27FN4O2/c1-5-16-12(17-8-6-7-15)18-11-9-19(10-11)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyJLZCHSWAJVIGSR-UHFFFAOYSA-N
XLogP1.52
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(methylcarbamoyl)amino]azetidine-1-carboxylate
CID 72107008
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465347
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465348
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466162) is tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCCF)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is JLZCHSWAJVIGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FN4O2/c1-5-16-12(17-8-6-7-15)18-11-9-19(10-11)13(20)21-14(2,3)4/h11H,5-10H2,1-4H3,(H2,16,17,18).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).