[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate

C14H16ClFN2O4 — CID 8664694

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFN2O4/c1-7(2)17-14(21)18-12(19)8(3)22-13(20)10-5-4-9(15)6-11(10)16/h4-8H,1-3H3,(H2,17,18,19,21)/t8-/m0/s1
InChIKeyNFIDIUFYGOZJQJ-QMMMGPOBSA-N
MW330.74 g/mol
LogP2.26
Rot. Bonds4

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664694) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664694
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFN2O4/c1-7(2)17-14(21)18-12(19)8(3)22-13(20)10-5-4-9(15)6-11(10)16/h4-8H,1-3H3,(H2,17,18,19,21)/t8-/m0/s1
InChIKeyNFIDIUFYGOZJQJ-QMMMGPOBSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
CID 46627687
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 26732079
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550389
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310281
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664694) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is NFIDIUFYGOZJQJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c1-7(2)17-14(21)18-12(19)8(3)22-13(20)10-5-4-9(15)6-11(10)16/h4-8H,1-3H3,(H2,17,18,19,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 330.74 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).