ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate

C9H17NO3 — CID 58728605

IUPACethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C9H17NO3/c1-6-13-8(12)9(2,3)7(11)10(4)5/h6H2,1-5H3
InChIKeyRXQHMSHJPXSBOB-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds3

About ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate

ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate (PubChem CID 58728605) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate
PubChem CID58728605
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C9H17NO3/c1-6-13-8(12)9(2,3)7(11)10(4)5/h6H2,1-5H3
InChIKeyRXQHMSHJPXSBOB-UHFFFAOYSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(dimethylcarbamoyl)acetate
CID 11679835
Ethyl 3-(diethylamino)-3-oxopropanoate
CID 287073
Ethyl 3-(dimethylamino)-3-oxopropanoate
CID 258391
Ethyl 3-[di(propan-2-yl)amino]-3-oxopropanoate
CID 12843609
ethyl N-ethoxycarbonylacetyl-3-ethylaminopropionate
CID 13784117
[3-(Dimethylamino)-3-oxopropyl] acetate
CID 131851081
Propanoic acid, 3-(ethylmethylamino)-3-oxo-, ethyl ester
CID 12249488
Methyl 3-(diethylamino)-2,2-dimethyl-3-oxopropanoate
CID 15577744
N,N-dimethylmalonamic acid tert-butyl ester
CID 19979734
Diethyl 3-oxo-2,2,N-trimethyl-3,3'-iminodipropionate
CID 21448613
Methyl 3-[bis(2-methylpropyl)amino]-3-oxopropanoate
CID 44249978
Ethyl 3-[butyl(methyl)amino]-3-oxopropanoate
CID 54223028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate (CID 58728605) is ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is RXQHMSHJPXSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6-13-8(12)9(2,3)7(11)10(4)5/h6H2,1-5H3.
What are the key properties of ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate?
ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 187.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 58728605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).