tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C20H30FN3O5 — CID 140553041

IUPACtert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1cccc(OCCF)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30FN3O5/c1-19(2,3)28-17(25)23-16(22)24(18(26)29-20(4,5)6)13-14-8-7-9-15(12-14)27-11-10-21/h7-9,12H,10-11,13H2,1-6H3,(H2,22,23,25)
InChIKeyOYIUEPIOPSIYQY-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 140553041) has the molecular formula C20H30FN3O5 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID140553041
Molecular FormulaC20H30FN3O5
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1cccc(OCCF)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30FN3O5/c1-19(2,3)28-17(25)23-16(22)24(18(26)29-20(4,5)6)13-14-8-7-9-15(12-14)27-11-10-21/h7-9,12H,10-11,13H2,1-6H3,(H2,22,23,25)
InChIKeyOYIUEPIOPSIYQY-UHFFFAOYSA-N
XLogP4.23
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 140553041) is tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1cccc(OCCF)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is OYIUEPIOPSIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O5/c1-19(2,3)28-17(25)23-16(22)24(18(26)29-20(4,5)6)13-14-8-7-9-15(12-14)27-11-10-21/h7-9,12H,10-11,13H2,1-6H3,(H2,22,23,25).
What are the key properties of tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 411.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-fluoroethoxy)phenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 140553041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).