tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate

C22H33NO3 — CID 174383459

IUPACtert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
SMILESCC(C)COC(C(C)C)C1C=Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-15(2)14-25-20(16(3)4)19-13-12-17-10-8-9-11-18(17)23(19)21(24)26-22(5,6)7/h8-13,15-16,19-20H,14H2,1-7H3
InChIKeyKECZLONTPKFVFE-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate

tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate (PubChem CID 174383459) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
PubChem CID174383459
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
SMILESCC(C)COC(C(C)C)C1C=Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-15(2)14-25-20(16(3)4)19-13-12-17-10-8-9-11-18(17)23(19)21(24)26-22(5,6)7/h8-13,15-16,19-20H,14H2,1-7H3
InChIKeyKECZLONTPKFVFE-UHFFFAOYSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
CID 102343189
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
2-(1-methoxycarbonyl-2H-quinolin-2-yl)-2-trimethylsilylacetic acid
CID 11493461
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
CID 101357708
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
2-methylpropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3-dihydroindole-1-carboxylate
CID 19761425
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate (CID 174383459) is tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate is CC(C)COC(C(C)C)C1C=Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate?
The InChIKey is KECZLONTPKFVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15(2)14-25-20(16(3)4)19-13-12-17-10-8-9-11-18(17)23(19)21(24)26-22(5,6)7/h8-13,15-16,19-20H,14H2,1-7H3.
What are the key properties of tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate?
tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate is sourced from PubChem (CID 174383459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).