[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

C20H21NO5 — CID 2563448

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C20H21NO5/c1-12-4-5-15(10-13(12)2)20(23)26-14(3)19(22)21-16-6-7-17-18(11-16)25-9-8-24-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyDADZNEARFAERGS-AWEZNQCLSA-N
MW355.39 g/mol
LogP3.26
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (PubChem CID 2563448) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
PubChem CID2563448
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C20H21NO5/c1-12-4-5-15(10-13(12)2)20(23)26-14(3)19(22)21-16-6-7-17-18(11-16)25-9-8-24-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyDADZNEARFAERGS-AWEZNQCLSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 18777281
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986008
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865891

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (CID 2563448) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The InChIKey is DADZNEARFAERGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-4-5-15(10-13(12)2)20(23)26-14(3)19(22)21-16-6-7-17-18(11-16)25-9-8-24-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2563448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).