[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C15H17Cl2FN2O4 — CID 8958755

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H17Cl2FN2O4/c1-7(12(21)19-14(23)20-15(2,3)4)24-13(22)8-5-11(18)10(17)6-9(8)16/h5-7H,1-4H3,(H2,19,20,21,23)/t7-/m0/s1
InChIKeyJBQQGSSCAYXUPG-ZETCQYMHSA-N
MW379.22 g/mol
LogP3.30
Rot. Bonds3

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8958755) has the molecular formula C15H17Cl2FN2O4 and a molecular weight of 379.22 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8958755
Molecular FormulaC15H17Cl2FN2O4
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H17Cl2FN2O4/c1-7(12(21)19-14(23)20-15(2,3)4)24-13(22)8-5-11(18)10(17)6-9(8)16/h5-7H,1-4H3,(H2,19,20,21,23)/t7-/m0/s1
InChIKeyJBQQGSSCAYXUPG-ZETCQYMHSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8988575
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8958755) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is JBQQGSSCAYXUPG-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H17Cl2FN2O4/c1-7(12(21)19-14(23)20-15(2,3)4)24-13(22)8-5-11(18)10(17)6-9(8)16/h5-7H,1-4H3,(H2,19,20,21,23)/t7-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 379.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8958755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).