[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate

C20H21NO4 — CID 718909

IUPAC[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C20H21NO4/c1-12(22)25-19-14-6-4-5-7-15(14)21-18(20(19,2)3)13-8-9-16-17(10-13)24-11-23-16/h4-10,18-19,21H,11H2,1-3H3/t18-,19+/m0/s1
InChIKeyUAUUBSHOVAJNJQ-RBUKOAKNSA-N
MW339.39 g/mol
LogP4.21
Rot. Bonds2

About [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate

[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (PubChem CID 718909) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
PubChem CID718909
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C20H21NO4/c1-12(22)25-19-14-6-4-5-7-15(14)21-18(20(19,2)3)13-8-9-16-17(10-13)24-11-23-16/h4-10,18-19,21H,11H2,1-3H3/t18-,19+/m0/s1
InChIKeyUAUUBSHOVAJNJQ-RBUKOAKNSA-N
XLogP4.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
N-[2-[2-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutyl]phenyl]acetamide
CID 175560279
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11879921
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
CID 15054400
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
[4-[(6S,9R)-9-(1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 1335000
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
CID 18968891
(2'R,3S)-2'-(1,3-benzodioxol-5-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 52905278
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The IUPAC name of [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (CID 718909) is [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.
What is the SMILES notation for [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The canonical SMILES for [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is CC(=O)O[C@@H]1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)C1(C)C.
What is the InChIKey of [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The InChIKey is UAUUBSHOVAJNJQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(22)25-19-14-6-4-5-7-15(14)21-18(20(19,2)3)13-8-9-16-17(10-13)24-11-23-16/h4-10,18-19,21H,11H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate has a molecular weight of 339.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is sourced from PubChem (CID 718909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).