methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate

C14H27NO2 — CID 18647561

IUPACmethyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate
SMILESCCCCC(CC)CN1CCC[C@H]1C(=O)OC
InChIInChI=1S/C14H27NO2/c1-4-6-8-12(5-2)11-15-10-7-9-13(15)14(16)17-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyKIDFIAPBQNNNKX-ABLWVSNPSA-N
MW241.37 g/mol
LogP2.84
Rot. Bonds7

About methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate (PubChem CID 18647561) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate
PubChem CID18647561
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate
SMILESCCCCC(CC)CN1CCC[C@H]1C(=O)OC
InChIInChI=1S/C14H27NO2/c1-4-6-8-12(5-2)11-15-10-7-9-13(15)14(16)17-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyKIDFIAPBQNNNKX-ABLWVSNPSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate (CID 18647561) is methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate is CCCCC(CC)CN1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate?
The InChIKey is KIDFIAPBQNNNKX-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-12(5-2)11-15-10-7-9-13(15)14(16)17-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-ethylhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 18647561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).