[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

C21H17NO7 — CID 7785531

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2oc1=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO7/c1-12(19(23)22-10-13-6-7-17-18(8-13)27-11-26-17)28-20(24)15-9-14-4-2-3-5-16(14)29-21(15)25/h2-9,12H,10-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyVRBQOMFPKXVEKN-GFCCVEGCSA-N
MW395.37 g/mol
LogP2.38
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (PubChem CID 7785531) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
PubChem CID7785531
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2oc1=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO7/c1-12(19(23)22-10-13-6-7-17-18(8-13)27-11-26-17)28-20(24)15-9-14-4-2-3-5-16(14)29-21(15)25/h2-9,12H,10-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyVRBQOMFPKXVEKN-GFCCVEGCSA-N
XLogP2.38
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 51905247
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (CID 7785531) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2oc1=O)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The InChIKey is VRBQOMFPKXVEKN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17NO7/c1-12(19(23)22-10-13-6-7-17-18(8-13)27-11-26-17)28-20(24)15-9-14-4-2-3-5-16(14)29-21(15)25/h2-9,12H,10-11H2,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).