[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate

C16H23NO3 — CID 12066045

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)13(14(18)17-16(3,4)5)20-15(19)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,18)
InChIKeyKIQLRXZZQSSURF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds4

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate (PubChem CID 12066045) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate
PubChem CID12066045
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)13(14(18)17-16(3,4)5)20-15(19)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,18)
InChIKeyKIQLRXZZQSSURF-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexylcaine
CID 10770
Meprylcaine
CID 4065
Hexylcaine Hydrochloride
CID 102426
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[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 [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate (CID 12066045) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate is CC(C)C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate?
The InChIKey is KIQLRXZZQSSURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)13(14(18)17-16(3,4)5)20-15(19)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,18).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate is sourced from PubChem (CID 12066045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).