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

C16H18N2O5 — CID 169468312

IUPACtert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C16H18N2O5/c1-16(2,3)23-14(20)17-9-5-7-10-6-4-8-11-12(10)13(19)22-15(21)18-11/h4-8H,9H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyRWFQGSMUWTTYRV-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.02
Rot. Bonds3

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

tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate (PubChem CID 169468312) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
PubChem CID169468312
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C16H18N2O5/c1-16(2,3)23-14(20)17-9-5-7-10-6-4-8-11-12(10)13(19)22-15(21)18-11/h4-8H,9H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyRWFQGSMUWTTYRV-UHFFFAOYSA-N
XLogP2.02
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate
CID 170491275
tert-butyl N-[3-(4-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169466990
tert-butyl N-[3-(3-ethoxy-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169468789
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 166445373
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
CID 169468300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate (CID 169468312) is tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cccc2[nH]c(=O)oc(=O)c12.
What is the InChIKey of tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate?
The InChIKey is RWFQGSMUWTTYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2,3)23-14(20)17-9-5-7-10-6-4-8-11-12(10)13(19)22-15(21)18-11/h4-8H,9H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).