ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C15H19NO3 — CID 94075693

IUPACethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C15H19NO3/c1-4-19-15(18)12-8-14(17)16(9-12)13-6-10(2)5-11(3)7-13/h5-7,12H,4,8-9H2,1-3H3/t12-/m0/s1
InChIKeyVLCFTNFHIJSXBX-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.22
Rot. Bonds3

About ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075693) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075693
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C15H19NO3/c1-4-19-15(18)12-8-14(17)16(9-12)13-6-10(2)5-11(3)7-13/h5-7,12H,4,8-9H2,1-3H3/t12-/m0/s1
InChIKeyVLCFTNFHIJSXBX-LBPRGKRZSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9168446
(3R)-1-(3,5-dimethylphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 40965916
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263899

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075693) is ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1.
What is the InChIKey of ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VLCFTNFHIJSXBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-19-15(18)12-8-14(17)16(9-12)13-6-10(2)5-11(3)7-13/h5-7,12H,4,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).