[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate

C13H14BrNO5S — CID 6601193

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO5S/c14-11-4-2-1-3-10(11)13(17)20-7-12(16)15-9-5-6-21(18,19)8-9/h1-4,9H,5-8H2,(H,15,16)/t9-/m0/s1
InChIKeyZWZKVEPFDVPEIX-VIFPVBQESA-N
MW376.23 g/mol
LogP0.91
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 6601193) has the molecular formula C13H14BrNO5S and a molecular weight of 376.23 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID6601193
Molecular FormulaC13H14BrNO5S
Molecular Weight376.23 g/mol
Exact Mass374.98
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO5S/c14-11-4-2-1-3-10(11)13(17)20-7-12(16)15-9-5-6-21(18,19)8-9/h1-4,9H,5-8H2,(H,15,16)/t9-/m0/s1
InChIKeyZWZKVEPFDVPEIX-VIFPVBQESA-N
XLogP0.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564652
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 6598887
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522572
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate (CID 6601193) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is ZWZKVEPFDVPEIX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrNO5S/c14-11-4-2-1-3-10(11)13(17)20-7-12(16)15-9-5-6-21(18,19)8-9/h1-4,9H,5-8H2,(H,15,16)/t9-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 376.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 6601193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).