[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C22H25NO6 — CID 7194364

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)11-26-18-7-4-16(5-8-18)22(25)27-12-21(24)23-15(3)17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyYTTGKHYCOXDEHL-HNNXBMFYSA-N
MW399.44 g/mol
LogP3.48
Rot. Bonds8

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7194364) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7194364
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)11-26-18-7-4-16(5-8-18)22(25)27-12-21(24)23-15(3)17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyYTTGKHYCOXDEHL-HNNXBMFYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8604827
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7194364) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is YTTGKHYCOXDEHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)11-26-18-7-4-16(5-8-18)22(25)27-12-21(24)23-15(3)17-6-9-19-20(10-17)29-13-28-19/h4-10,14-15H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 399.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).