[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate

C15H21NO3 — CID 2520230

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10-6-11(2)8-12(7-10)14(18)19-9-13(17)16-15(3,4)5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyYPNCDMAVIOUIGC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.37
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2520230) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2520230
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10-6-11(2)8-12(7-10)14(18)19-9-13(17)16-15(3,4)5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyYPNCDMAVIOUIGC-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 2520230) is [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is YPNCDMAVIOUIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-6-11(2)8-12(7-10)14(18)19-9-13(17)16-15(3,4)5/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2520230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).