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

C19H24FNO5S — CID 4031701

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-21(14-8-11-27(24,25)13-14)17(22)12-26-18(23)19(9-4-5-10-19)15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyRTMDAESFGDIVNK-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.83
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 4031701) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID4031701
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24FNO5S/c1-21(14-8-11-27(24,25)13-14)17(22)12-26-18(23)19(9-4-5-10-19)15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyRTMDAESFGDIVNK-UHFFFAOYSA-N
XLogP1.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 4031701) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is CN(C(=O)COC(=O)C1(c2ccccc2F)CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is RTMDAESFGDIVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5S/c1-21(14-8-11-27(24,25)13-14)17(22)12-26-18(23)19(9-4-5-10-19)15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4031701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).