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

C18H14N2O5 — CID 7883134

IUPAC(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESN#Cc1cccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H14N2O5/c19-8-12-2-1-3-13(6-12)10-23-17(21)9-20-18(22)14-4-5-15-16(7-14)25-11-24-15/h1-7H,9-11H2,(H,20,22)
InChIKeyWPLAMLCUJBDVTK-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.76
Rot. Bonds5

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

(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883134) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883134
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESN#Cc1cccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H14N2O5/c19-8-12-2-1-3-13(6-12)10-23-17(21)9-20-18(22)14-4-5-15-16(7-14)25-11-24-15/h1-7H,9-11H2,(H,20,22)
InChIKeyWPLAMLCUJBDVTK-UHFFFAOYSA-N
XLogP1.76
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
(3-cyanophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807944
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883115
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31177127
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883134) is (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is N#Cc1cccc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is WPLAMLCUJBDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-8-12-2-1-3-13(6-12)10-23-17(21)9-20-18(22)14-4-5-15-16(7-14)25-11-24-15/h1-7H,9-11H2,(H,20,22).
What are the key properties of (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 338.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).