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

C13H25FN4O2 — CID 167069667

IUPACtert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
SMILESC/N=C(\NC)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-7-9(14)6-10(8-18)17-11(15-4)16-5/h9-10H,6-8H2,1-5H3,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyMXJZYQWJACNSPU-UWVGGRQHSA-N
MW288.37 g/mol
LogP1.13
Rot. Bonds1

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

tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 167069667) has the molecular formula C13H25FN4O2 and a molecular weight of 288.37 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
PubChem CID167069667
Molecular FormulaC13H25FN4O2
Molecular Weight288.37 g/mol
Exact Mass288.20
IUPAC Nametert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
SMILESC/N=C(\NC)N[C@H]1C[C@H](F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-7-9(14)6-10(8-18)17-11(15-4)16-5/h9-10H,6-8H2,1-5H3,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyMXJZYQWJACNSPU-UWVGGRQHSA-N
XLogP1.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.13
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,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate (CID 167069667) is tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate is C/N=C(\NC)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,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is MXJZYQWJACNSPU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-7-9(14)6-10(8-18)17-11(15-4)16-5/h9-10H,6-8H2,1-5H3,(H2,15,16,17)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.13, 1 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,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 167069667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).