tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

C17H25NO3S — CID 103724054

IUPACtert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H25NO3S/c1-5-13-8-9-15(22-13)14(19)11-12-7-6-10-18(12)16(20)21-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyVDJPMUMUSZGSSY-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 103724054) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID103724054
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H25NO3S/c1-5-13-8-9-15(22-13)14(19)11-12-7-6-10-18(12)16(20)21-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyVDJPMUMUSZGSSY-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-ethylthiophene-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79540609
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
CID 104865992
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 103724054) is tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is CCc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is VDJPMUMUSZGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-13-8-9-15(22-13)14(19)11-12-7-6-10-18(12)16(20)21-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103724054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).