2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate

C18H26ClNO3 — CID 18630001

IUPAC2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
SMILESCCC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl
InChIInChI=1S/C18H26ClNO3/c1-7-18(5,6)23-16(22)12-9-8-10-13(17(2,3)4)15(12)20-14(21)11-19/h8-10H,7,11H2,1-6H3,(H,20,21)
InChIKeyNLLBVPOEYTYIHE-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.51
Rot. Bonds5

About 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate

2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate (PubChem CID 18630001) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
PubChem CID18630001
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
SMILESCCC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl
InChIInChI=1S/C18H26ClNO3/c1-7-18(5,6)23-16(22)12-9-8-10-13(17(2,3)4)15(12)20-14(21)11-19/h8-10H,7,11H2,1-6H3,(H,20,21)
InChIKeyNLLBVPOEYTYIHE-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The IUPAC name of 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate (CID 18630001) is 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The canonical SMILES for 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate is CCC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl.
What is the InChIKey of 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The InChIKey is NLLBVPOEYTYIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-7-18(5,6)23-16(22)12-9-8-10-13(17(2,3)4)15(12)20-14(21)11-19/h8-10H,7,11H2,1-6H3,(H,20,21).
What are the key properties of 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate has a molecular weight of 339.86 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate is sourced from PubChem (CID 18630001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).