[2-(tert-butylamino)-2-oxoethyl] benzoate

C13H17NO3 — CID 2516894

IUPAC[2-(tert-butylamino)-2-oxoethyl] benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-17-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15)
InChIKeyNZNPHIKNHGRVLZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.76
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] benzoate

[2-(tert-butylamino)-2-oxoethyl] benzoate (PubChem CID 2516894) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] benzoate
PubChem CID2516894
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-17-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15)
InChIKeyNZNPHIKNHGRVLZ-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
Benzoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 197768
Benzoylcholine
CID 16632
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
(1-Amino-1-oxopropan-2-yl) 2-(2-phenylethyl)benzoate
CID 3421461

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] benzoate (CID 2516894) is [2-(tert-butylamino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] benzoate is CC(C)(C)NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] benzoate?
The InChIKey is NZNPHIKNHGRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-17-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] benzoate?
[2-(tert-butylamino)-2-oxoethyl] benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.76, 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] benzoate is sourced from PubChem (CID 2516894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).