tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate

C16H22ClNO3 — CID 70684697

IUPACtert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-10(2)13(18-15(20)21-16(3,4)5)14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,20)
InChIKeyQNZKHXHWRNJPBD-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70684697) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70684697
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-10(2)13(18-15(20)21-16(3,4)5)14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,20)
InChIKeyQNZKHXHWRNJPBD-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 70684697) is tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QNZKHXHWRNJPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)13(18-15(20)21-16(3,4)5)14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70684697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).