tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate

C22H36N2O3 — CID 58135006

IUPACtert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@H]1CCN(C(=O)OC(C)(C)C)C1C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C
InChIInChI=1S/C22H36N2O3/c1-9-15-13-14-23(20(26)27-22(6,7)8)18(15)19(25)24-16(10-2)11-12-17(24)21(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18?/m0/s1
InChIKeyRBTHLURVFDLDIC-MKMFJVQNSA-N
MW376.54 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate

tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate (PubChem CID 58135006) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
PubChem CID58135006
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@H]1CCN(C(=O)OC(C)(C)C)C1C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C
InChIInChI=1S/C22H36N2O3/c1-9-15-13-14-23(20(26)27-22(6,7)8)18(15)19(25)24-16(10-2)11-12-17(24)21(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18?/m0/s1
InChIKeyRBTHLURVFDLDIC-MKMFJVQNSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate (CID 58135006) is tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate is C=C[C@H]1CCN(C(=O)OC(C)(C)C)C1C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C.
What is the InChIKey of tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate?
The InChIKey is RBTHLURVFDLDIC-MKMFJVQNSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-9-15-13-14-23(20(26)27-22(6,7)8)18(15)19(25)24-16(10-2)11-12-17(24)21(3,4)5/h9-10,15-18H,1-2,11-14H2,3-8H3/t15-,16-,17-,18?/m0/s1.
What are the key properties of tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate?
tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58135006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).