[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C16H17ClFNO5S — CID 9414878

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFNO5S/c17-12-2-1-3-13(18)15(12)16(21)24-8-14(20)19(10-4-5-10)11-6-7-25(22,23)9-11/h1-3,10-11H,4-9H2/t11-/m1/s1
InChIKeyCXYHVQVTEWSCKA-LLVKDONJSA-N
MW389.83 g/mol
LogP1.81
Rot. Bonds5

About [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 9414878) has the molecular formula C16H17ClFNO5S and a molecular weight of 389.83 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID9414878
Molecular FormulaC16H17ClFNO5S
Molecular Weight389.83 g/mol
Exact Mass389.05
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFNO5S/c17-12-2-1-3-13(18)15(12)16(21)24-8-14(20)19(10-4-5-10)11-6-7-25(22,23)9-11/h1-3,10-11H,4-9H2/t11-/m1/s1
InChIKeyCXYHVQVTEWSCKA-LLVKDONJSA-N
XLogP1.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
[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-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7701406
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7705308

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 9414878) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1Cl.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is CXYHVQVTEWSCKA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClFNO5S/c17-12-2-1-3-13(18)15(12)16(21)24-8-14(20)19(10-4-5-10)11-6-7-25(22,23)9-11/h1-3,10-11H,4-9H2/t11-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 389.83 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 9414878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).