ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate

C12H24N2O4 — CID 103839873

IUPACethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(C)(O)CN(C)C
InChIInChI=1S/C12H24N2O4/c1-5-18-11(16)7-6-10(15)13-8-12(2,17)9-14(3)4/h17H,5-9H2,1-4H3,(H,13,15)
InChIKeyKLBKJIVDJMAKOL-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.24
Rot. Bonds8

About ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate

ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate (PubChem CID 103839873) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate
PubChem CID103839873
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(C)(O)CN(C)C
InChIInChI=1S/C12H24N2O4/c1-5-18-11(16)7-6-10(15)13-8-12(2,17)9-14(3)4/h17H,5-9H2,1-4H3,(H,13,15)
InChIKeyKLBKJIVDJMAKOL-UHFFFAOYSA-N
XLogP-0.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-oxobutanoate
CID 60707003
5-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]pentanamide
CID 106148441
ethyl 2-amino-3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-3-oxopropanoate
CID 106148353
5-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-methylpentanamide
CID 106148529
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-methylpentanamide
CID 103525819
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-propan-2-yloxyacetamide
CID 103840231
3-amino-3-cyclopropyl-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]propanamide
CID 114150174
ethyl 2-[2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethoxy]acetate
CID 114150258
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-methoxyphenyl)propanamide
CID 103839704
3-(4-bromophenoxy)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]propanamide
CID 103839832
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3,4,4-trimethylpentanamide
CID 113322168
4-cyclohexyl-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]butanamide
CID 103839791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate (CID 103839873) is ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCC(C)(O)CN(C)C.
What is the InChIKey of ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate?
The InChIKey is KLBKJIVDJMAKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-18-11(16)7-6-10(15)13-8-12(2,17)9-14(3)4/h17H,5-9H2,1-4H3,(H,13,15).
What are the key properties of ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate?
ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate has a molecular weight of 260.33 g/mol, XLogP of -0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 103839873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).