tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate

C11H17NO2 — CID 10262067

IUPACtert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m0/s1
InChIKeyMKFYNQAKTJFISL-VIFPVBQESA-N
MW195.26 g/mol
LogP2.02
Rot. Bonds

About tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate (PubChem CID 10262067) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
PubChem CID10262067
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m0/s1
InChIKeyMKFYNQAKTJFISL-VIFPVBQESA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2S)-2-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 142630870
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
CID 10860621
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(3-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 15186147
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
CID 101001373
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate (CID 10262067) is tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate is C#C[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate?
The InChIKey is MKFYNQAKTJFISL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10262067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).