(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid

C13H14O6 — CID 14215599

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyFFMSTQGYTSQYCT-VIFPVBQESA-N
MW266.25 g/mol
LogP1.22
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid (PubChem CID 14215599) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
PubChem CID14215599
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyFFMSTQGYTSQYCT-VIFPVBQESA-N
XLogP1.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
CID 82488672
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid (CID 14215599) is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is FFMSTQGYTSQYCT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 14215599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).