tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

C21H23NO4 — CID 154717007

IUPACtert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCOc1ccc([C@H]2Cc3ccccc3N(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-18-8-6-5-7-15(18)13-17(19(22)23)14-9-11-16(25-4)12-10-14/h5-12,17H,13H2,1-4H3/t17-/m1/s1
InChIKeyHPIUBMQJJOIWBC-QGZVFWFLSA-N
MW353.42 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 154717007) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
PubChem CID154717007
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCOc1ccc([C@H]2Cc3ccccc3N(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-18-8-6-5-7-15(18)13-17(19(22)23)14-9-11-16(25-4)12-10-14/h5-12,17H,13H2,1-4H3/t17-/m1/s1
InChIKeyHPIUBMQJJOIWBC-QGZVFWFLSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 154717007) is tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is COc1ccc([C@H]2Cc3ccccc3N(C(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is HPIUBMQJJOIWBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-18-8-6-5-7-15(18)13-17(19(22)23)14-9-11-16(25-4)12-10-14/h5-12,17H,13H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 154717007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).