tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate

C16H21NO4 — CID 101479674

IUPACtert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)16(20)9-10-17(13(16)18)11-12-7-5-4-6-8-12/h4-8,20H,9-11H2,1-3H3/t16-/m0/s1
InChIKeyWSNVXQDDITVUOF-INIZCTEOSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate

tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate (PubChem CID 101479674) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
PubChem CID101479674
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)16(20)9-10-17(13(16)18)11-12-7-5-4-6-8-12/h4-8,20H,9-11H2,1-3H3/t16-/m0/s1
InChIKeyWSNVXQDDITVUOF-INIZCTEOSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate (CID 101479674) is tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@]1(O)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The InChIKey is WSNVXQDDITVUOF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(19)16(20)9-10-17(13(16)18)11-12-7-5-4-6-8-12/h4-8,20H,9-11H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 101479674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).