1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate

C12H13ClO4 — CID 23250622

IUPAC1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
SMILESCC(Cc1ccc2c(c1)OCO2)OC(=O)CCl
InChIInChI=1S/C12H13ClO4/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPDYPUMFSYOYKLM-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate (PubChem CID 23250622) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
PubChem CID23250622
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
SMILESCC(Cc1ccc2c(c1)OCO2)OC(=O)CCl
InChIInChI=1S/C12H13ClO4/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPDYPUMFSYOYKLM-UHFFFAOYSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate
CID 166360266
(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
CID 11711038
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
CID 62906802
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate (CID 23250622) is 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate is CC(Cc1ccc2c(c1)OCO2)OC(=O)CCl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate?
The InChIKey is PDYPUMFSYOYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate?
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate has a molecular weight of 256.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate is sourced from PubChem (CID 23250622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).