tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate

C14H27FN4O2 — CID 167069688

IUPACtert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCCN/C(=N\C)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27FN4O2/c1-6-17-12(16-5)18-11-7-10(15)8-19(9-11)13(20)21-14(2,3)4/h10-11H,6-9H2,1-5H3,(H2,16,17,18)/t10-,11-/m0/s1
InChIKeyYZJUZODZXYTZJU-QWRGUYRKSA-N
MW302.39 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 167069688) has the molecular formula C14H27FN4O2 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
PubChem CID167069688
Molecular FormulaC14H27FN4O2
Molecular Weight302.39 g/mol
Exact Mass302.21
IUPAC Nametert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCCN/C(=N\C)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27FN4O2/c1-6-17-12(16-5)18-11-7-10(15)8-19(9-11)13(20)21-14(2,3)4/h10-11H,6-9H2,1-5H3,(H2,16,17,18)/t10-,11-/m0/s1
InChIKeyYZJUZODZXYTZJU-QWRGUYRKSA-N
XLogP1.52
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate (CID 167069688) is tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate is CCN/C(=N\C)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is YZJUZODZXYTZJU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H27FN4O2/c1-6-17-12(16-5)18-11-7-10(15)8-19(9-11)13(20)21-14(2,3)4/h10-11H,6-9H2,1-5H3,(H2,16,17,18)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 167069688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).