diethyl 2-(methylamino)butanedioate

C9H17NO4 — CID 18738698

IUPACdiethyl 2-(methylamino)butanedioate
SMILESCCOC(=O)CC(NC)C(=O)OCC
InChIInChI=1S/C9H17NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7,10H,4-6H2,1-3H3
InChIKeyDNQGYAGEFAIOMX-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.09
Rot. Bonds6

About diethyl 2-(methylamino)butanedioate

diethyl 2-(methylamino)butanedioate (PubChem CID 18738698) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is diethyl 2-(methylamino)butanedioate.

Molecular Properties

Compound Namediethyl 2-(methylamino)butanedioate
PubChem CID18738698
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namediethyl 2-(methylamino)butanedioate
SMILESCCOC(=O)CC(NC)C(=O)OCC
InChIInChI=1S/C9H17NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7,10H,4-6H2,1-3H3
InChIKeyDNQGYAGEFAIOMX-UHFFFAOYSA-N
XLogP0.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
(S)-Diethyl 2-aminosuccinate hydrochloride
CID 18410295
Aspartic acid diethyl ester
CID 166845
Aspartic acid, 1,4-diethyl ester
CID 423728
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
2,3-Dicarbethoxyaziridine
CID 559200
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(methylamino)butanedioate?
The IUPAC name of diethyl 2-(methylamino)butanedioate (CID 18738698) is diethyl 2-(methylamino)butanedioate.
What is the SMILES notation for diethyl 2-(methylamino)butanedioate?
The canonical SMILES for diethyl 2-(methylamino)butanedioate is CCOC(=O)CC(NC)C(=O)OCC.
What is the InChIKey of diethyl 2-(methylamino)butanedioate?
The InChIKey is DNQGYAGEFAIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7,10H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(methylamino)butanedioate?
diethyl 2-(methylamino)butanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(methylamino)butanedioate is sourced from PubChem (CID 18738698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).