tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C22H26ClN3O3 — CID 54192486

IUPACtert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-12-4-5-18(26)15-28-19-13-17(20(23)25-14-19)7-6-16-8-10-24-11-9-16/h6-11,13-14,18H,4-5,12,15H2,1-3H3/t18-/m0/s1
InChIKeyPJMLKFVLKIKXBC-SFHVURJKSA-N
MW415.92 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 54192486) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID54192486
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nametert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-12-4-5-18(26)15-28-19-13-17(20(23)25-14-19)7-6-16-8-10-24-11-9-16/h6-11,13-14,18H,4-5,12,15H2,1-3H3/t18-/m0/s1
InChIKeyPJMLKFVLKIKXBC-SFHVURJKSA-N
XLogP5.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 54220085
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54009539
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 158131089
tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 22961821
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 54192486) is tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cnc(Cl)c(C=Cc2ccncc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is PJMLKFVLKIKXBC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-12-4-5-18(26)15-28-19-13-17(20(23)25-14-19)7-6-16-8-10-24-11-9-16/h6-11,13-14,18H,4-5,12,15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54192486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).