tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate

C17H19NO3 — CID 164510981

IUPACtert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C17H19NO3/c1-11(16(20)21-17(2,3)4)13-10-12-8-6-7-9-14(12)18(5)15(13)19/h6-10H,1H2,2-5H3
InChIKeyQULZRNAEWPEDAZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate

tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate (PubChem CID 164510981) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
PubChem CID164510981
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nametert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C17H19NO3/c1-11(16(20)21-17(2,3)4)13-10-12-8-6-7-9-14(12)18(5)15(13)19/h6-10H,1H2,2-5H3
InChIKeyQULZRNAEWPEDAZ-UHFFFAOYSA-N
XLogP2.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate (CID 164510981) is tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)c1cc2ccccc2n(C)c1=O.
What is the InChIKey of tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
The InChIKey is QULZRNAEWPEDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11(16(20)21-17(2,3)4)13-10-12-8-6-7-9-14(12)18(5)15(13)19/h6-10H,1H2,2-5H3.
What are the key properties of tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate?
tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 164510981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).