tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate

C12H19NO2 — CID 165466480

IUPACtert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
SMILESCN1CCCC1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10-6-5-9-13(10)4/h10H,5-6,9H2,1-4H3
InChIKeyRRRQFRFTUKJKLO-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.43
Rot. Bonds

About tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate

tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate (PubChem CID 165466480) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
PubChem CID165466480
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
SMILESCN1CCCC1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10-6-5-9-13(10)4/h10H,5-6,9H2,1-4H3
InChIKeyRRRQFRFTUKJKLO-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1-methylpyrrolidin-2-yl) carbonate
CID 54554292
tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
CID 165462524
2-(1-methylpyrrolidin-2-yl)ethynesulfonyl chloride
CID 117265254
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl (2S)-2-(3-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 15186147
tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 176931469
methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate
CID 117265638
tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate
CID 165466547
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
CID 10860621
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate (CID 165466480) is tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate is CN1CCCC1C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate?
The InChIKey is RRRQFRFTUKJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10-6-5-9-13(10)4/h10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate?
tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate has a molecular weight of 209.29 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate is sourced from PubChem (CID 165466480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).