tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate

C12H21NO2 — CID 11085097

IUPACtert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-10-8-7-9(2)13(10)11(14)15-12(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyAJNIZGKTXRQSFQ-NXEZZACHSA-N
MW211.30 g/mol
LogP2.96
Rot. Bonds1

About tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate (PubChem CID 11085097) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
PubChem CID11085097
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-10-8-7-9(2)13(10)11(14)15-12(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyAJNIZGKTXRQSFQ-NXEZZACHSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 3755290
2-Vinylpyrrolidine, N-BOC protected
CID 13905156
tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15837921
tert-Butyl 3-ethenylpyrrolidine-1-carboxylate
CID 53302213
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
Methyl 2-ethenylpyrrolidine-1-carboxylate
CID 13081452
tert-butyl 2-Vinylpiperidine-1-carboxylate
CID 14898394
Tert-butyl 9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 73001265
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
tert-butyl (2S)-2-[(E)-2-bromo-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852395
tert-butyl N-(6-methylhept-1-en-4-yl)-N-prop-2-enylcarbamate
CID 134842827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate (CID 11085097) is tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate is C=C[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate?
The InChIKey is AJNIZGKTXRQSFQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-10-8-7-9(2)13(10)11(14)15-12(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).