tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate

C22H36N2O3 — CID 118680067

IUPACtert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CCC(C(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-9-16-12-13-17(20(3,4)5)24(16)18(25)22(10-2)14-11-15-23(22)19(26)27-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17?,22+/m1/s1
InChIKeyMHEWJQOMWIOMLH-MMNKEKPWSA-N
MW376.54 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate (PubChem CID 118680067) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
PubChem CID118680067
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CCC(C(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-9-16-12-13-17(20(3,4)5)24(16)18(25)22(10-2)14-11-15-23(22)19(26)27-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17?,22+/m1/s1
InChIKeyMHEWJQOMWIOMLH-MMNKEKPWSA-N
XLogP4.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
tert-butyl 2-ethenyl-2-methylpiperidine-1-carboxylate
CID 166068808
tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 123347497
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
3-ethenyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 155270854
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102589964
(2R)-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134421765
tert-butyl 1-oxa-8-azaspiro[3.4]octane-8-carboxylate
CID 71669234
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate (CID 118680067) is tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate is C=C[C@@H]1CCC(C(C)(C)C)N1C(=O)[C@]1(C=C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The InChIKey is MHEWJQOMWIOMLH-MMNKEKPWSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-9-16-12-13-17(20(3,4)5)24(16)18(25)22(10-2)14-11-15-23(22)19(26)27-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17?,22+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118680067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).