tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

C19H27NO3 — CID 103724047

IUPACtert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C19H27NO3/c1-13-8-9-16(14(2)11-13)17(21)12-15-7-6-10-20(15)18(22)23-19(3,4)5/h8-9,11,15H,6-7,10,12H2,1-5H3
InChIKeyJJEWLXIABWNAAA-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 103724047) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID103724047
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C19H27NO3/c1-13-8-9-16(14(2)11-13)17(21)12-15-7-6-10-20(15)18(22)23-19(3,4)5/h8-9,11,15H,6-7,10,12H2,1-5H3
InChIKeyJJEWLXIABWNAAA-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
CID 106639023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 103724047) is tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is Cc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is JJEWLXIABWNAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-8-9-16(14(2)11-13)17(21)12-15-7-6-10-20(15)18(22)23-19(3,4)5/h8-9,11,15H,6-7,10,12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103724047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).