(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid

C12H23NO3 — CID 50999186

IUPAC(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C[C@@H](OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C12H23NO3/c1-8(2)13-7-9(16-12(3,4)5)6-10(13)11(14)15/h8-10H,6-7H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyVZEYXTGROKSICK-UWVGGRQHSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds3

About (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 50999186) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID50999186
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C[C@@H](OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C12H23NO3/c1-8(2)13-7-9(16-12(3,4)5)6-10(13)11(14)15/h8-10H,6-7H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyVZEYXTGROKSICK-UWVGGRQHSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 50999186) is (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)N1C[C@@H](OC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is VZEYXTGROKSICK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)13-7-9(16-12(3,4)5)6-10(13)11(14)15/h8-10H,6-7H2,1-5H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 50999186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).