[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C19H23N3O5S — CID 11935079

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)NC1CCCC1
InChIInChI=1S/C19H23N3O5S/c23-17(20-13-6-1-2-7-13)12-27-19(24)15-9-5-11-22(15)18-14-8-3-4-10-16(14)28(25,26)21-18/h3-4,8,10,13,15H,1-2,5-7,9,11-12H2,(H,20,23)/t15-/m0/s1
InChIKeyURKMSLYAJQZHDY-HNNXBMFYSA-N
MW405.48 g/mol
LogP1.20
Rot. Bonds4

About [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 11935079) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID11935079
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)NC1CCCC1
InChIInChI=1S/C19H23N3O5S/c23-17(20-13-6-1-2-7-13)12-27-19(24)15-9-5-11-22(15)18-14-8-3-4-10-16(14)28(25,26)21-18/h3-4,8,10,13,15H,1-2,5-7,9,11-12H2,(H,20,23)/t15-/m0/s1
InChIKeyURKMSLYAJQZHDY-HNNXBMFYSA-N
XLogP1.20
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924546
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950670
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 40942785
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924537
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935083
naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 55943866
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
(3-methyl-1,2-oxazol-5-yl)methyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 9473298
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 9225624

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 11935079) is [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is URKMSLYAJQZHDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-17(20-13-6-1-2-7-13)12-27-19(24)15-9-5-11-22(15)18-14-8-3-4-10-16(14)28(25,26)21-18/h3-4,8,10,13,15H,1-2,5-7,9,11-12H2,(H,20,23)/t15-/m0/s1.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11935079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).