tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate

C11H17NO2 — CID 165462524

IUPACtert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC1CCCN1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)7-6-9-5-4-8-12-9/h9,12H,4-5,8H2,1-3H3
InChIKeyFJQQWPOBCMZELI-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.08
Rot. Bonds

About tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate

tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate (PubChem CID 165462524) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
PubChem CID165462524
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC1CCCN1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)7-6-9-5-4-8-12-9/h9,12H,4-5,8H2,1-3H3
InChIKeyFJQQWPOBCMZELI-UHFFFAOYSA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate
CID 165466547
ditert-butyl but-2-ynedioate
CID 545317
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
CID 165466480
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate
CID 165466494
tert-butyl 2-formyl-3-pyrrolidin-2-ylpropanoate
CID 23223865
tert-butyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 69016089
tert-butyl N-amino-N-pyrrolidin-2-ylcarbamate
CID 174368452
tert-butyl 4-amino-4-cyclobutylbut-2-ynoate
CID 165466552
tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
CID 71283665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate?
The IUPAC name of tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate (CID 165462524) is tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate.
What is the SMILES notation for tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate?
The canonical SMILES for tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate is CC(C)(C)OC(=O)C#CC1CCCN1.
What is the InChIKey of tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate?
The InChIKey is FJQQWPOBCMZELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)7-6-9-5-4-8-12-9/h9,12H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate?
tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate has a molecular weight of 195.26 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate is sourced from PubChem (CID 165462524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).