tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate

C13H19NO4 — CID 11673273

IUPACtert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate
SMILESC#CC(=O)C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-10(15)6-9-7-11(16)8-14(9)12(17)18-13(2,3)4/h1,9,11,16H,6-8H2,2-4H3/t9-,11-/m1/s1
InChIKeyLWHARZQTKOMJRB-MWLCHTKSSA-N
MW253.30 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate (PubChem CID 11673273) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate
PubChem CID11673273
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate
SMILESC#CC(=O)C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-10(15)6-9-7-11(16)8-14(9)12(17)18-13(2,3)4/h1,9,11,16H,6-8H2,2-4H3/t9-,11-/m1/s1
InChIKeyLWHARZQTKOMJRB-MWLCHTKSSA-N
XLogP0.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate (CID 11673273) is tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate is C#CC(=O)C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is LWHARZQTKOMJRB-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-10(15)6-9-7-11(16)8-14(9)12(17)18-13(2,3)4/h1,9,11,16H,6-8H2,2-4H3/t9-,11-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11673273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).