methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate

C20H36N2O2Se — CID 139264825

IUPACmethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)NC1(C)C
InChIInChI=1S/C20H36N2O2Se/c1-17(2)11-10-14(19(5,6)21-17)25-12-13-15(16(23)24-9)20(7,8)22-18(13,3)4/h10-11,13-15,21-22H,12H2,1-9H3/t13-,14?,15+/m0/s1
InChIKeyIKRQCIAQPJEKKR-ZHDDOTHNSA-N
MW415.48 g/mol
LogP3.18
Rot. Bonds4

About methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate

methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate (PubChem CID 139264825) has the molecular formula C20H36N2O2Se and a molecular weight of 415.48 g/mol. Its IUPAC name is methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate
PubChem CID139264825
Molecular FormulaC20H36N2O2Se
Molecular Weight415.48 g/mol
Exact Mass416.19
IUPAC Namemethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)NC1(C)C
InChIInChI=1S/C20H36N2O2Se/c1-17(2)11-10-14(19(5,6)21-17)25-12-13-15(16(23)24-9)20(7,8)22-18(13,3)4/h10-11,13-15,21-22H,12H2,1-9H3/t13-,14?,15+/m0/s1
InChIKeyIKRQCIAQPJEKKR-ZHDDOTHNSA-N
XLogP3.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate (CID 139264825) is methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)NC1(C)C.
What is the InChIKey of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The InChIKey is IKRQCIAQPJEKKR-ZHDDOTHNSA-N. The full InChI is InChI=1S/C20H36N2O2Se/c1-17(2)11-10-14(19(5,6)21-17)25-12-13-15(16(23)24-9)20(7,8)22-18(13,3)4/h10-11,13-15,21-22H,12H2,1-9H3/t13-,14?,15+/m0/s1.
What are the key properties of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanylmethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 139264825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).