methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate

C19H34N2O2Se — CID 139264824

IUPACmethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)NC2(C)C)C(C)(C)NC1(C)C
InChIInChI=1S/C19H34N2O2Se/c1-12-9-10-14(18(4,5)20-12)24-11-13-15(16(22)23-8)19(6,7)21-17(13,2)3/h9-10,12-15,20-21H,11H2,1-8H3/t12?,13-,14?,15+/m0/s1
InChIKeyQXYRHMGTWDIWLT-OOJKYFRXSA-N
MW401.45 g/mol
LogP2.79
Rot. Bonds4

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

methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate (PubChem CID 139264824) has the molecular formula C19H34N2O2Se and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate
PubChem CID139264824
Molecular FormulaC19H34N2O2Se
Molecular Weight401.45 g/mol
Exact Mass402.18
IUPAC Namemethyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)NC2(C)C)C(C)(C)NC1(C)C
InChIInChI=1S/C19H34N2O2Se/c1-12-9-10-14(18(4,5)20-12)24-11-13-15(16(22)23-8)19(6,7)21-17(13,2)3/h9-10,12-15,20-21H,11H2,1-8H3/t12?,13-,14?,15+/m0/s1
InChIKeyQXYRHMGTWDIWLT-OOJKYFRXSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.79
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-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate (CID 139264824) is methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1[C@H](C[Se]C2C=CC(C)NC2(C)C)C(C)(C)NC1(C)C.
What is the InChIKey of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate?
The InChIKey is QXYRHMGTWDIWLT-OOJKYFRXSA-N. The full InChI is InChI=1S/C19H34N2O2Se/c1-12-9-10-14(18(4,5)20-12)24-11-13-15(16(22)23-8)19(6,7)21-17(13,2)3/h9-10,12-15,20-21H,11H2,1-8H3/t12?,13-,14?,15+/m0/s1.
What are the key properties of methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 2.79, 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-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 139264824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).