[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

C13H18ClNO2 — CID 2081

IUPAC[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKeyFZSPJBYOKQPKCD-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.55
Rot. Bonds4

About [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate (PubChem CID 2081) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
PubChem CID2081
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKeyFZSPJBYOKQPKCD-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate (CID 2081) is [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate is CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The InChIKey is FZSPJBYOKQPKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate has a molecular weight of 255.75 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate is sourced from PubChem (CID 2081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).