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

C12H15Cl2NO4 — CID 171234805

IUPACethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C12H14ClNO4.ClH/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;1H/t9-;/m0./s1
InChIKeyIANDNTLEWOBOJU-FVGYRXGTSA-N
MW308.16 g/mol
LogP2.44
Rot. Bonds4

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

ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride (PubChem CID 171234805) has the molecular formula C12H15Cl2NO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
PubChem CID171234805
Molecular FormulaC12H15Cl2NO4
Molecular Weight308.16 g/mol
Exact Mass307.04
IUPAC Nameethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C12H14ClNO4.ClH/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;1H/t9-;/m0./s1
InChIKeyIANDNTLEWOBOJU-FVGYRXGTSA-N
XLogP2.44
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride (CID 171234805) is ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc2c(cc1Cl)OCO2.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The InChIKey is IANDNTLEWOBOJU-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14ClNO4.ClH/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;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride has a molecular weight of 308.16 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 171234805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).