tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C23H34N2O3 — CID 54009539

IUPACtert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)C=CC=Cc1cncc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O3/c1-22(2,3)12-8-7-10-18-14-20(16-24-15-18)27-17-19-11-9-13-25(19)21(26)28-23(4,5)6/h7-8,10,12,14-16,19H,9,11,13,17H2,1-6H3/t19-/m1/s1
InChIKeyKRHVKYKKJDSGLX-LJQANCHMSA-N
MW386.54 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 54009539) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID54009539
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)C=CC=Cc1cncc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O3/c1-22(2,3)12-8-7-10-18-14-20(16-24-15-18)27-17-19-11-9-13-25(19)21(26)28-23(4,5)6/h7-8,10,12,14-16,19H,9,11,13,17H2,1-6H3/t19-/m1/s1
InChIKeyKRHVKYKKJDSGLX-LJQANCHMSA-N
XLogP5.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[(5-thiophen-2-yl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961829
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54192486
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 54009539) is tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)C=CC=Cc1cncc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KRHVKYKKJDSGLX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-22(2,3)12-8-7-10-18-14-20(16-24-15-18)27-17-19-11-9-13-25(19)21(26)28-23(4,5)6/h7-8,10,12,14-16,19H,9,11,13,17H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54009539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).