methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate

C12H12ClNO6 — CID 103879196

IUPACmethyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO6/c1-18-12(17)8(15)4-14-11(16)6-2-7(13)10-9(3-6)19-5-20-10/h2-3,8,15H,4-5H2,1H3,(H,14,16)
InChIKeyGYSXKIBYSYKLAH-UHFFFAOYSA-N
MW301.68 g/mol
LogP0.33
Rot. Bonds4

About methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate

methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate (PubChem CID 103879196) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
PubChem CID103879196
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Namemethyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO6/c1-18-12(17)8(15)4-14-11(16)6-2-7(13)10-9(3-6)19-5-20-10/h2-3,8,15H,4-5H2,1H3,(H,14,16)
InChIKeyGYSXKIBYSYKLAH-UHFFFAOYSA-N
XLogP0.33
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46422139
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
7-chloro-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51953808
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115884380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate (CID 103879196) is methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The InChIKey is GYSXKIBYSYKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-18-12(17)8(15)4-14-11(16)6-2-7(13)10-9(3-6)19-5-20-10/h2-3,8,15H,4-5H2,1H3,(H,14,16).
What are the key properties of methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate has a molecular weight of 301.68 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 103879196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).