[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate

C17H24ClNO3 — CID 9014463

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)11-17(4,5)19-14(20)10-22-15(21)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyDZIKRQGNZYFMEJ-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.83
Rot. Bonds5

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate (PubChem CID 9014463) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
PubChem CID9014463
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)11-17(4,5)19-14(20)10-22-15(21)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyDZIKRQGNZYFMEJ-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.83
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-acetamidobenzoate
CID 9491580
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2121282
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644478
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 46860354
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
CID 9229901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate (CID 9014463) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate is CC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate?
The InChIKey is DZIKRQGNZYFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-16(2,3)11-17(4,5)19-14(20)10-22-15(21)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate has a molecular weight of 325.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate is sourced from PubChem (CID 9014463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).