tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate

C11H17NO2 — CID 167731308

IUPACtert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
SMILESC#C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H17NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h1,8-9,12H,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyABWFQTOIZCDCQB-IUCAKERBSA-N
MW195.26 g/mol
LogP1.08
Rot. Bonds1

About tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate (PubChem CID 167731308) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
PubChem CID167731308
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
SMILESC#C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H17NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h1,8-9,12H,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyABWFQTOIZCDCQB-IUCAKERBSA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469091
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
5-ethynylpyrrolidine-2-carboxamide
CID 87173241
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate
CID 146082431
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate (CID 167731308) is tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate is C#C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate?
The InChIKey is ABWFQTOIZCDCQB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h1,8-9,12H,6-7H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate is sourced from PubChem (CID 167731308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).