(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H19NO6 — CID 11129465

IUPAC(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO6/c1-7(14)18-8-5-6-13(9(8)10(15)16)11(17)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyWEGHZEVSTSCDRD-DTWKUNHWSA-N
MW273.28 g/mol
LogP1.01
Rot. Bonds2

About (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11129465) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11129465
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO6/c1-7(14)18-8-5-6-13(9(8)10(15)16)11(17)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyWEGHZEVSTSCDRD-DTWKUNHWSA-N
XLogP1.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 11129465) is (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(=O)O[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WEGHZEVSTSCDRD-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19NO6/c1-7(14)18-8-5-6-13(9(8)10(15)16)11(17)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11129465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).