tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate

C19H23FN2O5 — CID 58686250

IUPACtert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate
SMILESCCOc1c(NCc2cc(CNC(=O)OC(C)(C)C)ccc2F)c(=O)c1=O
InChIInChI=1S/C19H23FN2O5/c1-5-26-17-14(15(23)16(17)24)21-10-12-8-11(6-7-13(12)20)9-22-18(25)27-19(2,3)4/h6-8,21H,5,9-10H2,1-4H3,(H,22,25)
InChIKeyPNFLQGZBFQGUJC-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.46
Rot. Bonds7

About tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate

tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate (PubChem CID 58686250) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate
PubChem CID58686250
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Nametert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate
SMILESCCOc1c(NCc2cc(CNC(=O)OC(C)(C)C)ccc2F)c(=O)c1=O
InChIInChI=1S/C19H23FN2O5/c1-5-26-17-14(15(23)16(17)24)21-10-12-8-11(6-7-13(12)20)9-22-18(25)27-19(2,3)4/h6-8,21H,5,9-10H2,1-4H3,(H,22,25)
InChIKeyPNFLQGZBFQGUJC-UHFFFAOYSA-N
XLogP2.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate (CID 58686250) is tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate is CCOc1c(NCc2cc(CNC(=O)OC(C)(C)C)ccc2F)c(=O)c1=O.
What is the InChIKey of tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate?
The InChIKey is PNFLQGZBFQGUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-5-26-17-14(15(23)16(17)24)21-10-12-8-11(6-7-13(12)20)9-22-18(25)27-19(2,3)4/h6-8,21H,5,9-10H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate?
tert-butyl N-[[3-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate has a molecular weight of 378.40 g/mol, XLogP of 2.46, 7 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-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 58686250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).