methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate

C17H21N3O6S — CID 23532314

IUPACmethyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC1c1csc(C2CCCN2C(=O)C(=O)OC)n1
InChIInChI=1S/C17H21N3O6S/c1-25-16(23)14(21)19-7-3-5-11(19)10-9-27-13(18-10)12-6-4-8-20(12)15(22)17(24)26-2/h9,11-12H,3-8H2,1-2H3
InChIKeyHWTPLSROBGTQCA-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.82
Rot. Bonds2

About methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate

methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate (PubChem CID 23532314) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
PubChem CID23532314
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC1c1csc(C2CCCN2C(=O)C(=O)OC)n1
InChIInChI=1S/C17H21N3O6S/c1-25-16(23)14(21)19-7-3-5-11(19)10-9-27-13(18-10)12-6-4-8-20(12)15(22)17(24)26-2/h9,11-12H,3-8H2,1-2H3
InChIKeyHWTPLSROBGTQCA-UHFFFAOYSA-N
XLogP0.82
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
CID 159351798
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
1-[(2S)-2-(2-amino-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 124984814
1-[(2R)-2-(2-amino-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 124984813
1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 123326617
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate
CID 57496019
1-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270541
[1-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropyl]urea
CID 127920280
2-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 167816908
(2R)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-1-thiophen-2-ylpropyl]pyrrolidine-1-carboxamide
CID 124622224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate (CID 23532314) is methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCCC1c1csc(C2CCCN2C(=O)C(=O)OC)n1.
What is the InChIKey of methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is HWTPLSROBGTQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-25-16(23)14(21)19-7-3-5-11(19)10-9-27-13(18-10)12-6-4-8-20(12)15(22)17(24)26-2/h9,11-12H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate?
methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 395.44 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 23532314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).