2-(methylamino)ethane-1,1,1-triol;oxalic acid

C5H11NO7 — CID 87192697

IUPAC2-(methylamino)ethane-1,1,1-triol;oxalic acid
SMILESCNCC(O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/C3H9NO3.C2H2O4/c1-4-2-3(5,6)7;3-1(4)2(5)6/h4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyIACDUUDGXDZOMP-UHFFFAOYSA-N
MW197.14 g/mol
LogP-3.01
Rot. Bonds2

About 2-(methylamino)ethane-1,1,1-triol;oxalic acid

2-(methylamino)ethane-1,1,1-triol;oxalic acid (PubChem CID 87192697) has the molecular formula C5H11NO7 and a molecular weight of 197.14 g/mol. Its IUPAC name is 2-(methylamino)ethane-1,1,1-triol;oxalic acid.

Molecular Properties

Compound Name2-(methylamino)ethane-1,1,1-triol;oxalic acid
PubChem CID87192697
Molecular FormulaC5H11NO7
Molecular Weight197.14 g/mol
Exact Mass197.05
IUPAC Name2-(methylamino)ethane-1,1,1-triol;oxalic acid
SMILESCNCC(O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/C3H9NO3.C2H2O4/c1-4-2-3(5,6)7;3-1(4)2(5)6/h4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyIACDUUDGXDZOMP-UHFFFAOYSA-N
XLogP-3.01
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500197.14
LogP ≤ 5-3.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid
CID 173028375
azane;2-(methylamino)ethane-1,1,1-triol;dihydrate
CID 174619315
2,2-dimethyl-3-(methylamino)propanoic acid
CID 21458635
2,3,3-trimethyl-1-(methylamino)butan-2-ol
CID 80559172
2-(methylamino)ethanol;oxalic acid
CID 11506516
3,3-difluoro-2-methyl-1-(methylamino)butan-2-ol
CID 168906606
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
2-amino-1-(methylamino)propan-2-ol
CID 126635674
2,2-difluoro-N-methyl-3-(methylamino)propanamide
CID 14093529
2-(methylaminomethylamino)-2-oxoacetic acid
CID 117126335
ethanol;oxalic acid
CID 172820699
5,5-dimethyl-6-(methylamino)hexane-2,4-dione
CID 59862122

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethane-1,1,1-triol;oxalic acid?
The IUPAC name of 2-(methylamino)ethane-1,1,1-triol;oxalic acid (CID 87192697) is 2-(methylamino)ethane-1,1,1-triol;oxalic acid.
What is the SMILES notation for 2-(methylamino)ethane-1,1,1-triol;oxalic acid?
The canonical SMILES for 2-(methylamino)ethane-1,1,1-triol;oxalic acid is CNCC(O)(O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-(methylamino)ethane-1,1,1-triol;oxalic acid?
The InChIKey is IACDUUDGXDZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3.C2H2O4/c1-4-2-3(5,6)7;3-1(4)2(5)6/h4-7H,2H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(methylamino)ethane-1,1,1-triol;oxalic acid?
2-(methylamino)ethane-1,1,1-triol;oxalic acid has a molecular weight of 197.14 g/mol, XLogP of -3.01, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethane-1,1,1-triol;oxalic acid is sourced from PubChem (CID 87192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).