[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C18H22FNO5S — CID 2997904

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)
InChIKeyDZOHGZKXOFDLFD-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.48
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2997904) has the molecular formula C18H22FNO5S and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2997904
Molecular FormulaC18H22FNO5S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)
InChIKeyDZOHGZKXOFDLFD-UHFFFAOYSA-N
XLogP1.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2997904) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is DZOHGZKXOFDLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2997904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).