(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid

C12H19NO3 — CID 87071276

IUPAC(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-6-12(11(2,3)4)7-9(14)8-13(12)10(15)16/h1,9,14H,6-8H2,2-4H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyGIYUBGVQNVASSS-JOYOIKCWSA-N
MW225.29 g/mol
LogP1.54
Rot. Bonds1

About (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid

(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87071276) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87071276
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-6-12(11(2,3)4)7-9(14)8-13(12)10(15)16/h1,9,14H,6-8H2,2-4H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyGIYUBGVQNVASSS-JOYOIKCWSA-N
XLogP1.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87071276) is (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CC[C@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is GIYUBGVQNVASSS-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-12(11(2,3)4)7-9(14)8-13(12)10(15)16/h1,9,14H,6-8H2,2-4H3,(H,15,16)/t9-,12+/m0/s1.
What are the key properties of (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87071276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).