(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate

C14H19NO3 — CID 47006811

IUPAC(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OC(C)C(N)=O)cc1
InChIInChI=1S/C14H19NO3/c1-9(2)8-11-4-6-12(7-5-11)14(17)18-10(3)13(15)16/h4-7,9-10H,8H2,1-3H3,(H2,15,16)
InChIKeyBVCSCCNAFAOXCA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate

(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate (PubChem CID 47006811) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
PubChem CID47006811
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OC(C)C(N)=O)cc1
InChIInChI=1S/C14H19NO3/c1-9(2)8-11-4-6-12(7-5-11)14(17)18-10(3)13(15)16/h4-7,9-10H,8H2,1-3H3,(H2,15,16)
InChIKeyBVCSCCNAFAOXCA-UHFFFAOYSA-N
XLogP1.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
amino 4-(2-methylpropyl)benzoate
CID 163714335
[(2R)-1-amino-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133591
[(2S)-1-amino-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514955
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8956768
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275011
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
(1-amino-1-oxopropan-2-yl) 4-(dimethylsulfamoyl)benzoate
CID 46789274
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 3681779

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate (CID 47006811) is (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate is CC(C)Cc1ccc(C(=O)OC(C)C(N)=O)cc1.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate?
The InChIKey is BVCSCCNAFAOXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)8-11-4-6-12(7-5-11)14(17)18-10(3)13(15)16/h4-7,9-10H,8H2,1-3H3,(H2,15,16).
What are the key properties of (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate?
(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 47006811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).