ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate

C18H27NO2 — CID 23248596

IUPACethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
SMILESCCCC[C@H]1C[C@@H](C(=O)OCC)N(Cc2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-5-9-16-12-17(18(20)21-4-2)19(14-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyAKGHTKJOURLTMA-IRXDYDNUSA-N
MW289.42 g/mol
LogP3.63
Rot. Bonds7

About ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate

ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate (PubChem CID 23248596) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
PubChem CID23248596
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
SMILESCCCC[C@H]1C[C@@H](C(=O)OCC)N(Cc2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-5-9-16-12-17(18(20)21-4-2)19(14-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyAKGHTKJOURLTMA-IRXDYDNUSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920260
ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
CID 117009967
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate (CID 23248596) is ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate is CCCC[C@H]1C[C@@H](C(=O)OCC)N(Cc2ccccc2)C1.
What is the InChIKey of ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate?
The InChIKey is AKGHTKJOURLTMA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-9-16-12-17(18(20)21-4-2)19(14-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate?
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate is sourced from PubChem (CID 23248596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).