[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

C23H27NO6 — CID 8985042

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27NO6/c1-15(30-18-8-6-17(7-9-18)23(2,3)4)22(26)27-13-21(25)24-12-16-5-10-19-20(11-16)29-14-28-19/h5-11,15H,12-14H2,1-4H3,(H,24,25)/t15-/m0/s1
InChIKeyZYCZONRIUMADDN-HNNXBMFYSA-N
MW413.47 g/mol
LogP3.34
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8985042) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8985042
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27NO6/c1-15(30-18-8-6-17(7-9-18)23(2,3)4)22(26)27-13-21(25)24-12-16-5-10-19-20(11-16)29-14-28-19/h5-11,15H,12-14H2,1-4H3,(H,24,25)/t15-/m0/s1
InChIKeyZYCZONRIUMADDN-HNNXBMFYSA-N
XLogP3.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984965
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (CID 8985042) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is ZYCZONRIUMADDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-15(30-18-8-6-17(7-9-18)23(2,3)4)22(26)27-13-21(25)24-12-16-5-10-19-20(11-16)29-14-28-19/h5-11,15H,12-14H2,1-4H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 413.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8985042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).