tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate

C18H25NO3 — CID 59614349

IUPACtert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
SMILESCC[C@@H]1CC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-14-12-16(20)15(11-13-9-7-6-8-10-13)19(14)17(21)22-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyWVAQIQGTAVVTPU-CABCVRRESA-N
MW303.40 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate (PubChem CID 59614349) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
PubChem CID59614349
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
SMILESCC[C@@H]1CC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-14-12-16(20)15(11-13-9-7-6-8-10-13)19(14)17(21)22-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyWVAQIQGTAVVTPU-CABCVRRESA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (2S)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614420
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
CID 71270302
(5-benzyl-2-ethyl-4-oxopiperidin-1-yl) 2,2-dimethylpropanoate
CID 174584805
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate (CID 59614349) is tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate is CC[C@@H]1CC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate?
The InChIKey is WVAQIQGTAVVTPU-CABCVRRESA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-14-12-16(20)15(11-13-9-7-6-8-10-13)19(14)17(21)22-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 59614349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).