ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate

C12H23NO3 — CID 115142114

IUPACethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
SMILESCCOC(=O)C(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)10(14)13-8-12(4,5)7-9(2)3/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyBGFJMCSJYBYDOI-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds5

About ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate

ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate (PubChem CID 115142114) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
PubChem CID115142114
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
SMILESCCOC(=O)C(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)10(14)13-8-12(4,5)7-9(2)3/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyBGFJMCSJYBYDOI-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142651
tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115141799
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
ethyl 2-oxo-2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106295297
(2S)-2-amino-N-(2,2,4-trimethylpentyl)propanamide;hydrochloride
CID 119344448
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
3-amino-N-(2,2,4-trimethylpentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119820248
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483
2-(cyclopropylmethylamino)-N-(2,2,4-trimethylpentyl)acetamide
CID 119820261
1-amino-N-(2,2,4-trimethylpentyl)cyclopentane-1-carboxamide;hydrochloride
CID 119344457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate (CID 115142114) is ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate is CCOC(=O)C(=O)NCC(C)(C)CC(C)C.
What is the InChIKey of ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The InChIKey is BGFJMCSJYBYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-16-11(15)10(14)13-8-12(4,5)7-9(2)3/h9H,6-8H2,1-5H3,(H,13,14).
What are the key properties of ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate is sourced from PubChem (CID 115142114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).