dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate

C7H13NO5 — CID 19075729

IUPACdimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(CCN)C(=O)OC
InChIInChI=1S/C7H13NO5/c1-12-5(9)7(11,3-4-8)6(10)13-2/h11H,3-4,8H2,1-2H3
InChIKeyQVTFIXUJFYHTKQ-UHFFFAOYSA-N
MW191.18 g/mol
LogP-1.59
Rot. Bonds4

About dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate

dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate (PubChem CID 19075729) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate
PubChem CID19075729
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Namedimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(CCN)C(=O)OC
InChIInChI=1S/C7H13NO5/c1-12-5(9)7(11,3-4-8)6(10)13-2/h11H,3-4,8H2,1-2H3
InChIKeyQVTFIXUJFYHTKQ-UHFFFAOYSA-N
XLogP-1.59
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate (CID 19075729) is dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate is COC(=O)C(O)(CCN)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate?
The InChIKey is QVTFIXUJFYHTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-12-5(9)7(11,3-4-8)6(10)13-2/h11H,3-4,8H2,1-2H3.
What are the key properties of dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate?
dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate has a molecular weight of 191.18 g/mol, XLogP of -1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-aminoethyl)-2-hydroxypropanedioate is sourced from PubChem (CID 19075729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).