dibutyl 2-(2-hydroxyethylamino)butanedioate

C14H27NO5 — CID 19913181

IUPACdibutyl 2-(2-hydroxyethylamino)butanedioate
SMILESCCCCOC(=O)CC(NCCO)C(=O)OCCCC
InChIInChI=1S/C14H27NO5/c1-3-5-9-19-13(17)11-12(15-7-8-16)14(18)20-10-6-4-2/h12,15-16H,3-11H2,1-2H3
InChIKeyTVWWDRRAOATLRY-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.01
Rot. Bonds12

About dibutyl 2-(2-hydroxyethylamino)butanedioate

dibutyl 2-(2-hydroxyethylamino)butanedioate (PubChem CID 19913181) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is dibutyl 2-(2-hydroxyethylamino)butanedioate.

Molecular Properties

Compound Namedibutyl 2-(2-hydroxyethylamino)butanedioate
PubChem CID19913181
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namedibutyl 2-(2-hydroxyethylamino)butanedioate
SMILESCCCCOC(=O)CC(NCCO)C(=O)OCCCC
InChIInChI=1S/C14H27NO5/c1-3-5-9-19-13(17)11-12(15-7-8-16)14(18)20-10-6-4-2/h12,15-16H,3-11H2,1-2H3
InChIKeyTVWWDRRAOATLRY-UHFFFAOYSA-N
XLogP1.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
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
L-Aspartic acid, N,N'-1,2-ethanediylbis-, compd. with 2-aminoethanol (1:?)
CID 91977589
(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 10241074
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
diethyl N-[3-(trimethoxysilyl)propyl]aspartate
CID 15390519
(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic Acid
CID 10080645
diethyl (2S,3R)-aziridine-2,3-dicarboxylate
CID 13177194
3-Ethoxycarbonylaziridine-2-carboxylic acid
CID 15199485

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2-hydroxyethylamino)butanedioate?
The IUPAC name of dibutyl 2-(2-hydroxyethylamino)butanedioate (CID 19913181) is dibutyl 2-(2-hydroxyethylamino)butanedioate.
What is the SMILES notation for dibutyl 2-(2-hydroxyethylamino)butanedioate?
The canonical SMILES for dibutyl 2-(2-hydroxyethylamino)butanedioate is CCCCOC(=O)CC(NCCO)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(2-hydroxyethylamino)butanedioate?
The InChIKey is TVWWDRRAOATLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-3-5-9-19-13(17)11-12(15-7-8-16)14(18)20-10-6-4-2/h12,15-16H,3-11H2,1-2H3.
What are the key properties of dibutyl 2-(2-hydroxyethylamino)butanedioate?
dibutyl 2-(2-hydroxyethylamino)butanedioate has a molecular weight of 289.37 g/mol, XLogP of 1.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2-hydroxyethylamino)butanedioate is sourced from PubChem (CID 19913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).