(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

C20H19NO7 — CID 7883151

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO7/c1-12(22)13-3-5-16(25-2)15(7-13)10-26-19(23)9-21-20(24)14-4-6-17-18(8-14)28-11-27-17/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyTUEIPNFPEBWMQT-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.10
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883151) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883151
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO7/c1-12(22)13-3-5-16(25-2)15(7-13)10-26-19(23)9-21-20(24)14-4-6-17-18(8-14)28-11-27-17/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyTUEIPNFPEBWMQT-UHFFFAOYSA-N
XLogP2.10
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 2121117
(5-acetyl-2-methoxyphenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882051
(5-acetyl-2-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 40582967
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883115
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
(5-acetyl-2-methoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190646
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883151) is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is TUEIPNFPEBWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-12(22)13-3-5-16(25-2)15(7-13)10-26-19(23)9-21-20(24)14-4-6-17-18(8-14)28-11-27-17/h3-8H,9-11H2,1-2H3,(H,21,24).
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 385.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).