tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate

C11H17NO3 — CID 18366064

IUPACtert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate
SMILESC#CC1(O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO3/c1-5-11(14)6-7-12(8-11)9(13)15-10(2,3)4/h1,14H,6-8H2,2-4H3
InChIKeyRXCGUGDUIPKXPN-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.99
Rot. Bonds

About tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 18366064) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate
PubChem CID18366064
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate
SMILESC#CC1(O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO3/c1-5-11(14)6-7-12(8-11)9(13)15-10(2,3)4/h1,14H,6-8H2,2-4H3
InChIKeyRXCGUGDUIPKXPN-UHFFFAOYSA-N
XLogP0.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate (CID 18366064) is tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate is C#CC1(O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RXCGUGDUIPKXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-11(14)6-7-12(8-11)9(13)15-10(2,3)4/h1,14H,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 18366064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).