tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate

C12H19NO2 — CID 58404797

IUPACtert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyNHWWHIAYSRTQOJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate

tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 58404797) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID58404797
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyNHWWHIAYSRTQOJ-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-prop-2-ynylpyrrolidine-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

tert-butyl (2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730288
tert-Butyl 2-ethynylpyrrolidine-1-carboxylate
CID 14730283
tert-butyl (2S)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730287
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
(S)-N-Boc-2-ethynylpyrrolidine
CID 11030701
tert-Butyl 4-ethynylpiperidine-1-carboxylate
CID 15550481
Tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate
CID 18187546
tert-Butyl 3-ethynylpyrrolidine-1-carboxylate
CID 54012212
tert-butyl (2S)-2-(prop-2-yn-1-yl)pyrrolidine-1-carboxylate
CID 57472905
1-Piperidinecarboxylic acid, 3-(2-propyn-1-yl)-, 1,1-dimethylethyl ester
CID 72213387
Tert-butyl 2-(but-3-yn-1-yl)pyrrolidine-1-carboxylate
CID 85707295
Tert-butyl 4-(but-3-yn-1-yl)piperidine-1-carboxylate
CID 86682075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate (CID 58404797) is tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate is C#CCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is NHWWHIAYSRTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate?
tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).