tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate

C14H27NO3 — CID 115141799

IUPACtert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
SMILESCC(C)CC(C)(C)CNC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-10(2)8-14(6,7)9-15-11(16)12(17)18-13(3,4)5/h10H,8-9H2,1-7H3,(H,15,16)
InChIKeyUDLCRXGPJCCLBX-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate

tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate (PubChem CID 115141799) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
PubChem CID115141799
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
SMILESCC(C)CC(C)(C)CNC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-10(2)8-14(6,7)9-15-11(16)12(17)18-13(3,4)5/h10H,8-9H2,1-7H3,(H,15,16)
InChIKeyUDLCRXGPJCCLBX-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
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
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
(2S)-2-amino-N-(2,2,4-trimethylpentyl)propanamide;hydrochloride
CID 119344448
2-(cyclopropylmethylamino)-N-(2,2,4-trimethylpentyl)acetamide
CID 119820261
2-(methylamino)-N-(2,2,4-trimethylpentyl)acetamide;hydrochloride
CID 119820253
2-methyl-3-(methylamino)-N-(2,2,4-trimethylpentyl)propanamide
CID 119820265
4-hydroxy-N-(2,2,4-trimethylpentyl)butanamide
CID 115163175
1-amino-N-(2,2,4-trimethylpentyl)cyclopentane-1-carboxamide;hydrochloride
CID 119344457
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
CID 131853085
7-amino-N-(2,2,4-trimethylpentyl)heptanamide;hydrochloride
CID 119820235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The IUPAC name of tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate (CID 115141799) is tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate.
What is the SMILES notation for tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The canonical SMILES for tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate is CC(C)CC(C)(C)CNC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
The InChIKey is UDLCRXGPJCCLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-10(2)8-14(6,7)9-15-11(16)12(17)18-13(3,4)5/h10H,8-9H2,1-7H3,(H,15,16).
What are the key properties of tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate?
tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate has a molecular weight of 257.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate is sourced from PubChem (CID 115141799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).