ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate

C12H23NO4 — CID 62011237

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate
SMILESCCOC(=O)CCN(C)CC(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)9-10(3)12(15)17-6-2/h10H,5-9H2,1-4H3
InChIKeyNBEYJKCRMJRAQL-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.07
Rot. Bonds8

About ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate (PubChem CID 62011237) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate
PubChem CID62011237
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate
SMILESCCOC(=O)CCN(C)CC(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)9-10(3)12(15)17-6-2/h10H,5-9H2,1-4H3
InChIKeyNBEYJKCRMJRAQL-UHFFFAOYSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
Ethyl 3-(diethylamino)propionate
CID 79649
1-Aziridinepropionic acid, 2,2-dimethylpropyl ester
CID 57566
Methyl 3-(diethylamino)propanoate
CID 219165
Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
Ethyl N,N-dipropyl-beta-alaninate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate hydrochloride
CID 2909454
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510
Methyl 3-(diethylamino)-2-methylpropanoate
CID 3015533

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate (CID 62011237) is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate is CCOC(=O)CCN(C)CC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate?
The InChIKey is NBEYJKCRMJRAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)9-10(3)12(15)17-6-2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate has a molecular weight of 245.32 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 62011237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).