butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate

C21H23NO6 — CID 7984447

IUPACbutyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO6/c1-3-4-11-25-21(24)15-5-8-17(9-6-15)28-14(2)20(23)22-16-7-10-18-19(12-16)27-13-26-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKRVNARQXHWUFNZ-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.78
Rot. Bonds8

About butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate

butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7984447) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namebutyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID7984447
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namebutyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO6/c1-3-4-11-25-21(24)15-5-8-17(9-6-15)28-14(2)20(23)22-16-7-10-18-19(12-16)27-13-26-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKRVNARQXHWUFNZ-AWEZNQCLSA-N
XLogP3.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate (CID 7984447) is butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate is CCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is KRVNARQXHWUFNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-4-11-25-21(24)15-5-8-17(9-6-15)28-14(2)20(23)22-16-7-10-18-19(12-16)27-13-26-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate?
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7984447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).