tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate

C14H27NO2 — CID 115888328

IUPACtert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate
SMILESCCC1CCC(C)N1CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-6-12-8-7-11(2)15(12)10-9-13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyBOTXRDMXJAMALG-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate

tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate (PubChem CID 115888328) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate
PubChem CID115888328
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate
SMILESCCC1CCC(C)N1CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-6-12-8-7-11(2)15(12)10-9-13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyBOTXRDMXJAMALG-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(1-methylpyrrolidin-2-yl)acetate
CID 10352739
tert-butyl 2-[(2R)-1-methylpyrrolidin-2-yl]acetate
CID 15758086
tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate
CID 134905499
tert-butyl 3-{[(1R,2R)-2-fluorocyclopentyl](methyl)amino}propanoate
CID 168021308
3-(2-Methyl-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 19888309
Tert-butyl 3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
CID 48440456
Tert-butyl 3-pyrrolidin-1-ylpropanoate
CID 58373705
methyl 3-[(2R)-2-ethylpyrrolidin-1-yl]propanoate
CID 58681486
3-(2-(R)-Methyl-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 59696738
Methyl 3-(2-methylpyrrolidin-1-yl)propanoate
CID 60973352
Tert-butyl 3-(2-tert-butylpyrrolidin-1-yl)propanoate
CID 67953206
Tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
CID 67953820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate (CID 115888328) is tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate is CCC1CCC(C)N1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate?
The InChIKey is BOTXRDMXJAMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-6-12-8-7-11(2)15(12)10-9-13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate?
tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate has a molecular weight of 241.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 115888328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).