(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid

C12H19NO2 — CID 87385153

IUPAC(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid
SMILESC#C[C@@]1(C(C)(C)C)C[C@H](C)CN1C(=O)O
InChIInChI=1S/C12H19NO2/c1-6-12(11(3,4)5)7-9(2)8-13(12)10(14)15/h1,9H,7-8H2,2-5H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyCVKINKISNMMTLJ-CABZTGNLSA-N
MW209.29 g/mol
LogP2.42
Rot. Bonds

About (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 87385153) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid
PubChem CID87385153
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid
SMILESC#C[C@@]1(C(C)(C)C)C[C@H](C)CN1C(=O)O
InChIInChI=1S/C12H19NO2/c1-6-12(11(3,4)5)7-9(2)8-13(12)10(14)15/h1,9H,7-8H2,2-5H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyCVKINKISNMMTLJ-CABZTGNLSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid (CID 87385153) is (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid is C#C[C@@]1(C(C)(C)C)C[C@H](C)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is CVKINKISNMMTLJ-CABZTGNLSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-12(11(3,4)5)7-9(2)8-13(12)10(14)15/h1,9H,7-8H2,2-5H3,(H,14,15)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-ethynyl-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).