azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate

C11H20N2O2 — CID 175207277

IUPACazane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OC(C)(C)C)C1.N
InChIInChI=1S/C11H17NO2.H3N/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;/h1,9H,6-8H2,2-4H3;1H3
InChIKeyPWGIDPJPEIPDQF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.04
Rot. Bonds

About azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate

azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate (PubChem CID 175207277) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameazane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
PubChem CID175207277
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nameazane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OC(C)(C)C)C1.N
InChIInChI=1S/C11H17NO2.H3N/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;/h1,9H,6-8H2,2-4H3;1H3
InChIKeyPWGIDPJPEIPDQF-UHFFFAOYSA-N
XLogP2.04
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.04
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 (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 176931469
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
CID 154550884
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate?
The IUPAC name of azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate (CID 175207277) is azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate.
What is the SMILES notation for azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate?
The canonical SMILES for azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate is C#CC1CCN(C(=O)OC(C)(C)C)C1.N.
What is the InChIKey of azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate?
The InChIKey is PWGIDPJPEIPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.H3N/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;/h1,9H,6-8H2,2-4H3;1H3.
What are the key properties of azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate?
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175207277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).