methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate

C17H19NO5 — CID 46884725

IUPACmethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO5/c1-15(2)13(20)18-16(11-19,14(21)23-3)17(15,22)10-9-12-7-5-4-6-8-12/h4-8,19,22H,11H2,1-3H3,(H,18,20)/t16-,17-/m0/s1
InChIKeyPLBBWPXRRDTKPT-IRXDYDNUSA-N
MW317.34 g/mol
LogP-0.17
Rot. Bonds2

About methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate

methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate (PubChem CID 46884725) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate
PubChem CID46884725
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO5/c1-15(2)13(20)18-16(11-19,14(21)23-3)17(15,22)10-9-12-7-5-4-6-8-12/h4-8,19,22H,11H2,1-3H3,(H,18,20)/t16-,17-/m0/s1
InChIKeyPLBBWPXRRDTKPT-IRXDYDNUSA-N
XLogP-0.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate (CID 46884725) is methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate?
The InChIKey is PLBBWPXRRDTKPT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H19NO5/c1-15(2)13(20)18-16(11-19,14(21)23-3)17(15,22)10-9-12-7-5-4-6-8-12/h4-8,19,22H,11H2,1-3H3,(H,18,20)/t16-,17-/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate?
methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxo-3-(2-phenylethynyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).