methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate

C10H10ClNO4 — CID 131278092

IUPACmethyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H10ClNO4/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9H,4,12H2,1H3/t9-/m0/s1
InChIKeyUWJSOQUUQPJMMV-VIFPVBQESA-N
MW243.65 g/mol
LogP1.24
Rot. Bonds2

About methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate

methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate (PubChem CID 131278092) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
PubChem CID131278092
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H10ClNO4/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9H,4,12H2,1H3/t9-/m0/s1
InChIKeyUWJSOQUUQPJMMV-VIFPVBQESA-N
XLogP1.24
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate (CID 131278092) is methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate is COC(=O)[C@@H](N)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The InChIKey is UWJSOQUUQPJMMV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9H,4,12H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate has a molecular weight of 243.65 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 131278092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).