[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C14H17Cl2NO3 — CID 8569684

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17Cl2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,18)/t8-/m0/s1
InChIKeyHNARZNBHPRPJCC-QMMMGPOBSA-N
MW318.20 g/mol
LogP3.45
Rot. Bonds3

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 8569684) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID8569684
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17Cl2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,18)/t8-/m0/s1
InChIKeyHNARZNBHPRPJCC-QMMMGPOBSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 42933026
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 8569684) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is HNARZNBHPRPJCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 318.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 8569684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).