ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate

C12H14ClNO4 — CID 20745502

IUPACethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)CC(N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO4/c1-2-16-12(15)5-9(14)7-3-10-11(4-8(7)13)18-6-17-10/h3-4,9H,2,5-6,14H2,1H3
InChIKeySKXLGEQXBZIIPY-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.02
Rot. Bonds4

About ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate

ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 20745502) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
PubChem CID20745502
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)CC(N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO4/c1-2-16-12(15)5-9(14)7-3-10-11(4-8(7)13)18-6-17-10/h3-4,9H,2,5-6,14H2,1H3
InChIKeySKXLGEQXBZIIPY-UHFFFAOYSA-N
XLogP2.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate (CID 20745502) is ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)CC(N)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is SKXLGEQXBZIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-16-12(15)5-9(14)7-3-10-11(4-8(7)13)18-6-17-10/h3-4,9H,2,5-6,14H2,1H3.
What are the key properties of ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 271.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 20745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).