ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C13H17N3O4S — CID 116697871

IUPACethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCCC2C(=O)NC)cs1
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(19)11-15-8(7-21-11)12(18)16-6-4-5-9(16)10(17)14-2/h7,9H,3-6H2,1-2H3,(H,14,17)
InChIKeyCLNMEJVHNUVHAM-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.67
Rot. Bonds4

About ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697871) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID116697871
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCCC2C(=O)NC)cs1
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(19)11-15-8(7-21-11)12(18)16-6-4-5-9(16)10(17)14-2/h7,9H,3-6H2,1-2H3,(H,14,17)
InChIKeyCLNMEJVHNUVHAM-UHFFFAOYSA-N
XLogP0.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390645
1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390837
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698306
(2R)-N-methyl-1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxamide
CID 32598903
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 163733946
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697644
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 116697871) is ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCCC2C(=O)NC)cs1.
What is the InChIKey of ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is CLNMEJVHNUVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-13(19)11-15-8(7-21-11)12(18)16-6-4-5-9(16)10(17)14-2/h7,9H,3-6H2,1-2H3,(H,14,17).
What are the key properties of ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).