[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H23NO6 — CID 9062365

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc2c1OCCO2
InChIInChI=1S/C21H23NO6/c1-12-5-6-16(13(2)9-12)22-20(23)14(3)28-21(24)15-10-17(25-4)19-18(11-15)26-7-8-27-19/h5-6,9-11,14H,7-8H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyOJLARTLZPNROBM-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.27
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9062365) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9062365
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc2c1OCCO2
InChIInChI=1S/C21H23NO6/c1-12-5-6-16(13(2)9-12)22-20(23)14(3)28-21(24)15-10-17(25-4)19-18(11-15)26-7-8-27-19/h5-6,9-11,14H,7-8H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyOJLARTLZPNROBM-AWEZNQCLSA-N
XLogP3.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992614
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062511
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646064
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062392
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067150
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067071
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062541
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062454
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062488
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385394

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9062365) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc2c1OCCO2.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is OJLARTLZPNROBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12-5-6-16(13(2)9-12)22-20(23)14(3)28-21(24)15-10-17(25-4)19-18(11-15)26-7-8-27-19/h5-6,9-11,14H,7-8H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9062365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).