tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate

C22H26N2O4 — CID 121284160

IUPACtert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](Oc2cccc(-c3cccc(C=O)c3)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O4/c1-15-19(11-12-24(15)21(26)28-22(2,3)4)27-20-10-6-9-18(23-20)17-8-5-7-16(13-17)14-25/h5-10,13-15,19H,11-12H2,1-4H3/t15-,19-/m0/s1
InChIKeyGWLZJBNTYZCNNH-KXBFYZLASA-N
MW382.46 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate (PubChem CID 121284160) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
PubChem CID121284160
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](Oc2cccc(-c3cccc(C=O)c3)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O4/c1-15-19(11-12-24(15)21(26)28-22(2,3)4)27-20-10-6-9-18(23-20)17-8-5-7-16(13-17)14-25/h5-10,13-15,19H,11-12H2,1-4H3/t15-,19-/m0/s1
InChIKeyGWLZJBNTYZCNNH-KXBFYZLASA-N
XLogP4.34
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 121284151
3-[6-(1-methylpiperidin-3-yl)oxy-2-pyridinyl]benzaldehyde
CID 121283967
3-[6-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]benzaldehyde
CID 121284214
tert-butyl (2S)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 166870611
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate (CID 121284160) is tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@@H](Oc2cccc(-c3cccc(C=O)c3)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is GWLZJBNTYZCNNH-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-19(11-12-24(15)21(26)28-22(2,3)4)27-20-10-6-9-18(23-20)17-8-5-7-16(13-17)14-25/h5-10,13-15,19H,11-12H2,1-4H3/t15-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 121284160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).