tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate

C12H23NO2 — CID 170139098

IUPACtert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-6-10-9(2)7-8-13(10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeySCWVELQPXUVWBH-VHSXEESVSA-N
MW213.32 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate (PubChem CID 170139098) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
PubChem CID170139098
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-6-10-9(2)7-8-13(10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeySCWVELQPXUVWBH-VHSXEESVSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
CID 169255149
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
CID 83851604
2-[2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 83851665
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate (CID 170139098) is tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate is CC[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate?
The InChIKey is SCWVELQPXUVWBH-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-10-9(2)7-8-13(10)11(14)15-12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).