tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate

C15H29FN4O2 — CID 170121057

IUPACtert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESCC/N=C(\N1CCC(NC(=O)OC(C)(C)C)CC1)C(C)(N)F
InChIInChI=1S/C15H29FN4O2/c1-6-18-12(15(5,16)17)20-9-7-11(8-10-20)19-13(21)22-14(2,3)4/h11H,6-10,17H2,1-5H3,(H,19,21)/b18-12-
InChIKeyBOWVZIKGNBZAML-PDGQHHTCSA-N
MW316.42 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate (PubChem CID 170121057) has the molecular formula C15H29FN4O2 and a molecular weight of 316.42 g/mol. Its IUPAC name is tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
PubChem CID170121057
Molecular FormulaC15H29FN4O2
Molecular Weight316.42 g/mol
Exact Mass316.23
IUPAC Nametert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESCC/N=C(\N1CCC(NC(=O)OC(C)(C)C)CC1)C(C)(N)F
InChIInChI=1S/C15H29FN4O2/c1-6-18-12(15(5,16)17)20-9-7-11(8-10-20)19-13(21)22-14(2,3)4/h11H,6-10,17H2,1-5H3,(H,19,21)/b18-12-
InChIKeyBOWVZIKGNBZAML-PDGQHHTCSA-N
XLogP2.04
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate (CID 170121057) is tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate is CC/N=C(\N1CCC(NC(=O)OC(C)(C)C)CC1)C(C)(N)F.
What is the InChIKey of tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate?
The InChIKey is BOWVZIKGNBZAML-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H29FN4O2/c1-6-18-12(15(5,16)17)20-9-7-11(8-10-20)19-13(21)22-14(2,3)4/h11H,6-10,17H2,1-5H3,(H,19,21)/b18-12-.
What are the key properties of tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate has a molecular weight of 316.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170121057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).