(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C13H21NO6 — CID 66827120

IUPAC(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(C)(C)O)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(18)14-8(10(16)17)6-7(9(14)15)13(4,5)19/h7-8,19H,6H2,1-5H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyCYUSFESQYUMLLS-MQWKRIRWSA-N
MW287.31 g/mol
LogP0.99
Rot. Bonds2

About (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 66827120) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID66827120
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(C)(C)O)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(18)14-8(10(16)17)6-7(9(14)15)13(4,5)19/h7-8,19H,6H2,1-5H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyCYUSFESQYUMLLS-MQWKRIRWSA-N
XLogP0.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 66827120) is (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)C(C(C)(C)O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is CYUSFESQYUMLLS-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(18)14-8(10(16)17)6-7(9(14)15)13(4,5)19/h7-8,19H,6H2,1-5H3,(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66827120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).