tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate

C14H27NO2 — CID 90383955

IUPACtert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate
SMILESCCC1C(C)N(C(=O)OC(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H27NO2/c1-8-12-9(2)10(3)15(11(12)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/t9-,10+,11?,12?/m1/s1
InChIKeyAETOLHDDRQXOAS-QKEWWQLBSA-N
MW241.37 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate

tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate (PubChem CID 90383955) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate
PubChem CID90383955
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate
SMILESCCC1C(C)N(C(=O)OC(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H27NO2/c1-8-12-9(2)10(3)15(11(12)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/t9-,10+,11?,12?/m1/s1
InChIKeyAETOLHDDRQXOAS-QKEWWQLBSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3R,4S,6R)-2,6-diethyl-3,4-dimethylpiperidine-1-carboxylate
CID 71137841
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130206871
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
CID 121316996
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 130252844
tert-butyl (2R,5S)-2,5-diethyl-3-hydroxypyrrolidine-1-carboxylate
CID 131734811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate (CID 90383955) is tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate is CCC1C(C)N(C(=O)OC(C)(C)C)[C@@H](C)[C@H]1C.
What is the InChIKey of tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate?
The InChIKey is AETOLHDDRQXOAS-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H27NO2/c1-8-12-9(2)10(3)15(11(12)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/t9-,10+,11?,12?/m1/s1.
What are the key properties of tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate?
tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90383955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).