tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate

C17H20N2O5 — CID 170491275

IUPACtert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-15(21)18-10-5-4-7-11-8-6-9-12-13(11)14(20)23-16(22)19-12/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyIDBKRKDZJROTBG-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate

tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate (PubChem CID 170491275) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate
PubChem CID170491275
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nametert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-15(21)18-10-5-4-7-11-8-6-9-12-13(11)14(20)23-16(22)19-12/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyIDBKRKDZJROTBG-UHFFFAOYSA-N
XLogP2.41
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
CID 169468312
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(4-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
CID 170489943
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
CID 170489830
tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
CID 170489867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate (CID 170491275) is tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cccc2[nH]c(=O)oc(=O)c12.
What is the InChIKey of tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate?
The InChIKey is IDBKRKDZJROTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(2,3)24-15(21)18-10-5-4-7-11-8-6-9-12-13(11)14(20)23-16(22)19-12/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170491275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).