3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid

C12H13NO6 — CID 66172397

IUPAC3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H13NO6/c1-12(17,11(15)16)5-13-10(14)7-2-3-8-9(4-7)19-6-18-8/h2-4,17H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRVFITLVQOHBLSM-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.02
Rot. Bonds4

About 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid

3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172397) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66172397
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H13NO6/c1-12(17,11(15)16)5-13-10(14)7-2-3-8-9(4-7)19-6-18-8/h2-4,17H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRVFITLVQOHBLSM-UHFFFAOYSA-N
XLogP-0.02
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 95320611
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-(2,2-diphenylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46637989
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid (CID 66172397) is 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is RVFITLVQOHBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-12(17,11(15)16)5-13-10(14)7-2-3-8-9(4-7)19-6-18-8/h2-4,17H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 267.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).