tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate

C18H35NO2 — CID 10902578

IUPACtert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
SMILESCCCCCCC[C@@H]1CC[C@@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-6-8-9-10-11-12-16-14-13-15(7-2)19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyWBEVLVJRQYKIMB-HZPDHXFCSA-N
MW297.48 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate

tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate (PubChem CID 10902578) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
PubChem CID10902578
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Nametert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
SMILESCCCCCCC[C@@H]1CC[C@@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2/c1-6-8-9-10-11-12-16-14-13-15(7-2)19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyWBEVLVJRQYKIMB-HZPDHXFCSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11326571
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl 2-[2-(6-aminopyridazin-3-yl)ethyl]-5-ethylpyrrolidine-1-carboxylate
CID 167157915
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
CID 165081876
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
CID 11140102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate (CID 10902578) is tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate is CCCCCCC[C@@H]1CC[C@@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate?
The InChIKey is WBEVLVJRQYKIMB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H35NO2/c1-6-8-9-10-11-12-16-14-13-15(7-2)19(16)17(20)21-18(3,4)5/h15-16H,6-14H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate?
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10902578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).