tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C20H29NO4 — CID 129451246

IUPACtert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)CCC[C@H]1Cc2ccc(C)cc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29NO4/c1-14-9-10-16-12-15(7-6-8-18(22)24-5)13-21(17(16)11-14)19(23)25-20(2,3)4/h9-11,15H,6-8,12-13H2,1-5H3/t15-/m0/s1
InChIKeyIQEBTNAMNCJMJT-HNNXBMFYSA-N
MW347.46 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 129451246) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID129451246
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)CCC[C@H]1Cc2ccc(C)cc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29NO4/c1-14-9-10-16-12-15(7-6-8-18(22)24-5)13-21(17(16)11-14)19(23)25-20(2,3)4/h9-11,15H,6-8,12-13H2,1-5H3/t15-/m0/s1
InChIKeyIQEBTNAMNCJMJT-HNNXBMFYSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 129451246) is tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)CCC[C@H]1Cc2ccc(C)cc2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IQEBTNAMNCJMJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-9-10-16-12-15(7-6-8-18(22)24-5)13-21(17(16)11-14)19(23)25-20(2,3)4/h9-11,15H,6-8,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 129451246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).