methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate

C12H14N2O6 — CID 107211617

IUPACmethyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C12H14N2O6/c1-18-12(17)8(15)4-14-11(16)6-2-9-10(3-7(6)13)20-5-19-9/h2-3,8,15H,4-5,13H2,1H3,(H,14,16)
InChIKeyCWDDSLOKDPLRRY-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.74
Rot. Bonds4

About methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate

methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate (PubChem CID 107211617) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
PubChem CID107211617
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C12H14N2O6/c1-18-12(17)8(15)4-14-11(16)6-2-9-10(3-7(6)13)20-5-19-9/h2-3,8,15H,4-5,13H2,1H3,(H,14,16)
InChIKeyCWDDSLOKDPLRRY-UHFFFAOYSA-N
XLogP-0.74
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
CID 106113370
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
methyl 3-[(2-amino-4-methoxybenzoyl)amino]-2-hydroxypropanoate
CID 107222746
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
6-amino-N-(2-methoxyethyl)-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 103543338
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate (CID 107211617) is methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
The InChIKey is CWDDSLOKDPLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-18-12(17)8(15)4-14-11(16)6-2-9-10(3-7(6)13)20-5-19-9/h2-3,8,15H,4-5,13H2,1H3,(H,14,16).
What are the key properties of methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate?
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate has a molecular weight of 282.25 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 107211617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).