dimethyl 2-(benzylamino)propanedioate

C12H15NO4 — CID 562185

IUPACdimethyl 2-(benzylamino)propanedioate
SMILESCOC(=O)C(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)10(12(15)17-2)13-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3
InChIKeyGFXWJXOHURLRQZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.49
Rot. Bonds5

About dimethyl 2-(benzylamino)propanedioate

dimethyl 2-(benzylamino)propanedioate (PubChem CID 562185) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is dimethyl 2-(benzylamino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(benzylamino)propanedioate
PubChem CID562185
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namedimethyl 2-(benzylamino)propanedioate
SMILESCOC(=O)C(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)10(12(15)17-2)13-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3
InChIKeyGFXWJXOHURLRQZ-UHFFFAOYSA-N
XLogP0.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
CID 22016839
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzylamino)propanedioate?
The IUPAC name of dimethyl 2-(benzylamino)propanedioate (CID 562185) is dimethyl 2-(benzylamino)propanedioate.
What is the SMILES notation for dimethyl 2-(benzylamino)propanedioate?
The canonical SMILES for dimethyl 2-(benzylamino)propanedioate is COC(=O)C(NCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(benzylamino)propanedioate?
The InChIKey is GFXWJXOHURLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)10(12(15)17-2)13-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3.
What are the key properties of dimethyl 2-(benzylamino)propanedioate?
dimethyl 2-(benzylamino)propanedioate has a molecular weight of 237.25 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzylamino)propanedioate is sourced from PubChem (CID 562185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).