(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate

C17H24N2O4 — CID 17470932

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)18-16(22)19-13-9-7-6-8-12(13)15(21)23-10-14(20)17(3,4)5/h6-9,11H,10H2,1-5H3,(H2,18,19,22)
InChIKeyRGXJYZJOVHXHIX-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.99
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate

(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 17470932) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID17470932
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)18-16(22)19-13-9-7-6-8-12(13)15(21)23-10-14(20)17(3,4)5/h6-9,11H,10H2,1-5H3,(H2,18,19,22)
InChIKeyRGXJYZJOVHXHIX-UHFFFAOYSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610260
2-phenoxyethyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610276
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405291
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602411
ethyl 1-[2-[2-(propan-2-ylcarbamoylamino)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 46641189
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate (CID 17470932) is (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate is CC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is RGXJYZJOVHXHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)18-16(22)19-13-9-7-6-8-12(13)15(21)23-10-14(20)17(3,4)5/h6-9,11H,10H2,1-5H3,(H2,18,19,22).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate?
(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 320.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 17470932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).