(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H23NO5 — CID 91052283

IUPAC(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCO)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-9(5-6-15)7-13(14,4)10(16)17/h9,15H,5-8H2,1-4H3,(H,16,17)/t9-,13-/m0/s1
InChIKeyINRAJBLZQXFFSE-ZANVPECISA-N
MW273.33 g/mol
LogP1.47
Rot. Bonds3

About (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91052283) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID91052283
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCO)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-9(5-6-15)7-13(14,4)10(16)17/h9,15H,5-8H2,1-4H3,(H,16,17)/t9-,13-/m0/s1
InChIKeyINRAJBLZQXFFSE-ZANVPECISA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91052283) is (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCO)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is INRAJBLZQXFFSE-ZANVPECISA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-9(5-6-15)7-13(14,4)10(16)17/h9,15H,5-8H2,1-4H3,(H,16,17)/t9-,13-/m0/s1.
What are the key properties of (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91052283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).