tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate

C13H21NO2 — CID 165466547

IUPACtert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate
SMILESCC1(C)CCC(C#CC(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H21NO2/c1-12(2,3)16-11(15)7-6-10-8-9-13(4,5)14-10/h10,14H,8-9H2,1-5H3
InChIKeyBNNJRSSTZWMKNI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds

About tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate

tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate (PubChem CID 165466547) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate
PubChem CID165466547
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate
SMILESCC1(C)CCC(C#CC(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H21NO2/c1-12(2,3)16-11(15)7-6-10-8-9-13(4,5)14-10/h10,14H,8-9H2,1-5H3
InChIKeyBNNJRSSTZWMKNI-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
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-pyrrolidin-2-ylprop-2-ynoate
CID 165462524
ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
CID 165466480
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 (3S)-1-azaspiro[2.4]heptane-5-carboxylate
CID 155229416
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
ditert-butyl 4-amino-4-methylpent-2-ynedioate
CID 91256516
tert-butyl 4-amino-4-cyclobutylbut-2-ynoate
CID 165466552
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl N-(6,6-dimethyl-2-oxopiperidin-3-yl)carbamate
CID 166816959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate (CID 165466547) is tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate is CC1(C)CCC(C#CC(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate?
The InChIKey is BNNJRSSTZWMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)16-11(15)7-6-10-8-9-13(4,5)14-10/h10,14H,8-9H2,1-5H3.
What are the key properties of tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate?
tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate has a molecular weight of 223.32 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,5-dimethylpyrrolidin-2-yl)prop-2-ynoate is sourced from PubChem (CID 165466547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).