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

C13H16INO3 — CID 2509518

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C13H16INO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyRKWRPYXDFRFPMJ-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.36
Rot. Bonds3

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

[2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate (PubChem CID 2509518) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate
PubChem CID2509518
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C13H16INO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyRKWRPYXDFRFPMJ-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
Isobucaine Hydrochloride
CID 198942
[2-(Cyclopentylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2099367
[2-(Tert-butylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2363875
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
CID 2365769
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2433139

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate (CID 2509518) is [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate is CC(C)(C)NC(=O)COC(=O)c1ccccc1I.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is RKWRPYXDFRFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 361.18 g/mol, XLogP of 2.36, 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] 2-iodobenzoate is sourced from PubChem (CID 2509518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).