ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate

C14H18O4 — CID 167140833

IUPACethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O4/c1-4-16-14(15)10(3)9(2)11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1
InChIKeyCAIXTAWSHAKSPJ-NXEZZACHSA-N
MW250.29 g/mol
LogP2.72
Rot. Bonds4

About ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate

ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate (PubChem CID 167140833) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
PubChem CID167140833
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O4/c1-4-16-14(15)10(3)9(2)11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1
InChIKeyCAIXTAWSHAKSPJ-NXEZZACHSA-N
XLogP2.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate (CID 167140833) is ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate is CCOC(=O)[C@H](C)[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate?
The InChIKey is CAIXTAWSHAKSPJ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-16-14(15)10(3)9(2)11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate?
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate is sourced from PubChem (CID 167140833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).