tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate

C17H23NO3 — CID 57366383

IUPACtert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)c1ccc2c(c1)C(=O)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(2)12-6-7-14-13(10-12)15(19)8-9-18(14)16(20)21-17(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyZEHOFPSWNUQYJN-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.14
Rot. Bonds1

About tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate

tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 57366383) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate
PubChem CID57366383
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)c1ccc2c(c1)C(=O)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(2)12-6-7-14-13(10-12)15(19)8-9-18(14)16(20)21-17(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyZEHOFPSWNUQYJN-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate (CID 57366383) is tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate is CC(C)c1ccc2c(c1)C(=O)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is ZEHOFPSWNUQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)12-6-7-14-13(10-12)15(19)8-9-18(14)16(20)21-17(3,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 57366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).