[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C21H19NO6 — CID 2635258

IUPAC[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIInChI=1S/C21H19NO6/c1-12-15-5-3-4-6-16(15)28-19(12)21(24)27-13(2)20(23)22-14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyBNMOKYIPDCOYBW-CYBMUJFWSA-N
MW381.38 g/mol
LogP3.70
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2635258) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2635258
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIInChI=1S/C21H19NO6/c1-12-15-5-3-4-6-16(15)28-19(12)21(24)27-13(2)20(23)22-14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyBNMOKYIPDCOYBW-CYBMUJFWSA-N
XLogP3.70
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2639610
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729876
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 2635258) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BNMOKYIPDCOYBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-15-5-3-4-6-16(15)28-19(12)21(24)27-13(2)20(23)22-14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2635258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).