[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C14H15BrFNO5S — CID 8975363

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15BrFNO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyDQCVVLMCRLBEDM-WCBMZHEXSA-N
MW408.25 g/mol
LogP1.44
Rot. Bonds4

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975363) has the molecular formula C14H15BrFNO5S and a molecular weight of 408.25 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975363
Molecular FormulaC14H15BrFNO5S
Molecular Weight408.25 g/mol
Exact Mass406.98
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15BrFNO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyDQCVVLMCRLBEDM-WCBMZHEXSA-N
XLogP1.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate with MolForge

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Related Compounds

(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975363) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is DQCVVLMCRLBEDM-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H15BrFNO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 408.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).