tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C12H19NO3 — CID 91539868

IUPACtert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C12H19NO3/c1-5-9-6-7-13(10(9)8-14)11(15)16-12(2,3)4/h1,9-10,14H,6-8H2,2-4H3
InChIKeyVLDCAYPBOBAXJC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds1

About tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 91539868) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID91539868
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C12H19NO3/c1-5-9-6-7-13(10(9)8-14)11(15)16-12(2,3)4/h1,9-10,14H,6-8H2,2-4H3
InChIKeyVLDCAYPBOBAXJC-UHFFFAOYSA-N
XLogP1.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
CID 123239181
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 91539868) is tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is C#CC1CCN(C(=O)OC(C)(C)C)C1CO.
What is the InChIKey of tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VLDCAYPBOBAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9-6-7-13(10(9)8-14)11(15)16-12(2,3)4/h1,9-10,14H,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91539868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).