tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate

C16H23NO3Se — CID 11035659

IUPACtert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C16H23NO3Se/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-21-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPJBXEULWVWARLG-ZIAGYGMSSA-N
MW356.32 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 11035659) has the molecular formula C16H23NO3Se and a molecular weight of 356.32 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
PubChem CID11035659
Molecular FormulaC16H23NO3Se
Molecular Weight356.32 g/mol
Exact Mass357.08
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C16H23NO3Se/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-21-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPJBXEULWVWARLG-ZIAGYGMSSA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate (CID 11035659) is tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C[Se]c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is PJBXEULWVWARLG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO3Se/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-21-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 356.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11035659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).