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

C20H26N2O5 — CID 21338895

IUPACtert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate
SMILESCCOc1c(Nc2ccc(CC(C)NC(=O)OC(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C20H26N2O5/c1-6-26-18-15(16(23)17(18)24)22-14-9-7-13(8-10-14)11-12(2)21-19(25)27-20(3,4)5/h7-10,12,22H,6,11H2,1-5H3,(H,21,25)
InChIKeyMHVWKWVQYINTBF-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.88
Rot. Bonds7

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

tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate (PubChem CID 21338895) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate
PubChem CID21338895
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate
SMILESCCOc1c(Nc2ccc(CC(C)NC(=O)OC(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C20H26N2O5/c1-6-26-18-15(16(23)17(18)24)22-14-9-7-13(8-10-14)11-12(2)21-19(25)27-20(3,4)5/h7-10,12,22H,6,11H2,1-5H3,(H,21,25)
InChIKeyMHVWKWVQYINTBF-UHFFFAOYSA-N
XLogP2.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.88
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-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate (CID 21338895) is tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate is CCOc1c(Nc2ccc(CC(C)NC(=O)OC(C)(C)C)cc2)c(=O)c1=O.
What is the InChIKey of tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate?
The InChIKey is MHVWKWVQYINTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-6-26-18-15(16(23)17(18)24)22-14-9-7-13(8-10-14)11-12(2)21-19(25)27-20(3,4)5/h7-10,12,22H,6,11H2,1-5H3,(H,21,25).
What are the key properties of tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate has a molecular weight of 374.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 21338895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).