triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate

C12H21NO6 — CID 21130013

IUPACtriethyl 1-(methylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(NC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H21NO6/c1-5-17-9(14)8-12(13-4,10(15)18-6-2)11(16)19-7-3/h13H,5-8H2,1-4H3
InChIKeyQBHMJJWFNFDEHH-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.02
Rot. Bonds8

About triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate

triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate (PubChem CID 21130013) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(methylamino)ethane-1,1,2-tricarboxylate
PubChem CID21130013
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nametriethyl 1-(methylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(NC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H21NO6/c1-5-17-9(14)8-12(13-4,10(15)18-6-2)11(16)19-7-3/h13H,5-8H2,1-4H3
InChIKeyQBHMJJWFNFDEHH-UHFFFAOYSA-N
XLogP0.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(methylamino)oxolane-3-carboxylate
CID 63335847
Triethyl 1-aminoethane-1,1,2-tricarboxylate
CID 85737251
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
Triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134926486
2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 134999941
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
Triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 135000648
1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 135000649
Triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate
CID 135001154
Diethyl methylaspartate
CID 18738698
Diethyl 2-acetamido-2-(2-methoxyethyl)propanedioate
CID 54051580
Methyl 4-methoxy-2-methyl-2-(methylamino)butanoate
CID 61870529

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate (CID 21130013) is triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate is CCOC(=O)CC(NC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate?
The InChIKey is QBHMJJWFNFDEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-5-17-9(14)8-12(13-4,10(15)18-6-2)11(16)19-7-3/h13H,5-8H2,1-4H3.
What are the key properties of triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate?
triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate has a molecular weight of 275.30 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 21130013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).