[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

C21H23NO5 — CID 7432771

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO5/c1-14(2)15-7-9-16(10-8-15)21(24)26-13-20(23)22-11-17-12-25-18-5-3-4-6-19(18)27-17/h3-10,14,17H,11-13H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyAZPMIAUOCRBGKK-KRWDZBQOSA-N
MW369.42 g/mol
LogP2.92
Rot. Bonds6

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7432771) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7432771
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO5/c1-14(2)15-7-9-16(10-8-15)21(24)26-13-20(23)22-11-17-12-25-18-5-3-4-6-19(18)27-17/h3-10,14,17H,11-13H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyAZPMIAUOCRBGKK-KRWDZBQOSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate with MolForge

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986679
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 43043018
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570667
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7720970
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7434501
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7432771) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is AZPMIAUOCRBGKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(2)15-7-9-16(10-8-15)21(24)26-13-20(23)22-11-17-12-25-18-5-3-4-6-19(18)27-17/h3-10,14,17H,11-13H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7432771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).