[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate

C13H15Cl2NO3 — CID 9487944

IUPAC[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(2)16-12(17)8(3)19-13(18)9-4-5-10(14)11(15)6-9/h4-8H,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyWWHBDFOFYFXPDO-QMMMGPOBSA-N
MW304.17 g/mol
LogP3.06
Rot. Bonds4

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate (PubChem CID 9487944) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
PubChem CID9487944
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(2)16-12(17)8(3)19-13(18)9-4-5-10(14)11(15)6-9/h4-8H,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyWWHBDFOFYFXPDO-QMMMGPOBSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
2-(3,4-dichlorophenoxy)-N-propan-2-ylpropanamide
CID 47109802
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
CID 46810309
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60665618
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate (CID 9487944) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate is CC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is WWHBDFOFYFXPDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-7(2)16-12(17)8(3)19-13(18)9-4-5-10(14)11(15)6-9/h4-8H,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate?
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 304.17 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 9487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).