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

C22H25NO6 — CID 7844779

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO6/c1-3-4-11-26-18-8-5-16(6-9-18)22(25)29-15(2)21(24)23-17-7-10-19-20(14-17)28-13-12-27-19/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyLOYRJLMVTDLRMP-HNNXBMFYSA-N
MW399.44 g/mol
LogP3.82
Rot. Bonds8

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

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (PubChem CID 7844779) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
PubChem CID7844779
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO6/c1-3-4-11-26-18-8-5-16(6-9-18)22(25)29-15(2)21(24)23-17-7-10-19-20(14-17)28-13-12-27-19/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyLOYRJLMVTDLRMP-HNNXBMFYSA-N
XLogP3.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate 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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986008
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (CID 7844779) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The InChIKey is LOYRJLMVTDLRMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-4-11-26-18-8-5-16(6-9-18)22(25)29-15(2)21(24)23-17-7-10-19-20(14-17)28-13-12-27-19/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate has a molecular weight of 399.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-butoxybenzoate is sourced from PubChem (CID 7844779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).