tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate

C17H23NO4 — CID 11012192

IUPACtert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)C(=O)N[C@@H]1CO
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-14(20)9-12-13(10-19)18-16(21)15(12)11-7-5-4-6-8-11/h4-8,12-13,15,19H,9-10H2,1-3H3,(H,18,21)/t12-,13-,15?/m1/s1
InChIKeyVCDKQJYTRPTLQJ-HCYNLOQUSA-N
MW305.37 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate

tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate (PubChem CID 11012192) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate
PubChem CID11012192
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)C(=O)N[C@@H]1CO
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-14(20)9-12-13(10-19)18-16(21)15(12)11-7-5-4-6-8-11/h4-8,12-13,15,19H,9-10H2,1-3H3,(H,18,21)/t12-,13-,15?/m1/s1
InChIKeyVCDKQJYTRPTLQJ-HCYNLOQUSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 10940237
ethyl 2-[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 15408492
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 23372153
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
tert-butyl N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
(4-oxo-3-phenylazetidin-2-yl) acetate
CID 18318993
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl 2-[(4-phenylcyclohexyl)amino]acetate
CID 13312583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate (CID 11012192) is tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)C(=O)N[C@@H]1CO.
What is the InChIKey of tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The InChIKey is VCDKQJYTRPTLQJ-HCYNLOQUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-14(20)9-12-13(10-19)18-16(21)15(12)11-7-5-4-6-8-11/h4-8,12-13,15,19H,9-10H2,1-3H3,(H,18,21)/t12-,13-,15?/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate has a molecular weight of 305.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 11012192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).