tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate

C17H31NO2 — CID 115537695

IUPACtert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate
SMILESCCC1CCCCC1N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-13-9-6-7-10-14(13)18-12-8-11-15(18)16(19)20-17(2,3)4/h13-15H,5-12H2,1-4H3/t13?,14?,15-/m1/s1
InChIKeyHJBTWAKICLJPQW-YMAMQOFZSA-N
MW281.44 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate (PubChem CID 115537695) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate
PubChem CID115537695
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate
SMILESCCC1CCCCC1N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-13-9-6-7-10-14(13)18-12-8-11-15(18)16(19)20-17(2,3)4/h13-15H,5-12H2,1-4H3/t13?,14?,15-/m1/s1
InChIKeyHJBTWAKICLJPQW-YMAMQOFZSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-ethylcyclohexyl)piperidine-2-carboxylate
CID 115539291
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
methyl 1-[2-(aminomethyl)cycloheptyl]pyrrolidine-2-carboxylate
CID 63382875
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
tert-butyl (2S)-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 107358215
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2R)-1-(2-oxooxolan-3-yl)pyrrolidine-2-carboxylate
CID 115537683
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate (CID 115537695) is tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate is CCC1CCCCC1N1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate?
The InChIKey is HJBTWAKICLJPQW-YMAMQOFZSA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-13-9-6-7-10-14(13)18-12-8-11-15(18)16(19)20-17(2,3)4/h13-15H,5-12H2,1-4H3/t13?,14?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).