(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid

C12H18NO6+ — CID 138983307

IUPAC(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
SMILES[CH2+]C(C)(C)OC(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6/c1-7(14)18-8-5-9(10(15)16)13(6-8)11(17)19-12(2,3)4/h8-9H,2,5-6H2,1,3-4H3/p+1/t8-,9+/m1/s1
InChIKeyCADPVFUPBPPMDI-BDAKNGLRSA-O
MW272.28 g/mol
LogP0.83
Rot. Bonds3

About (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 138983307) has the molecular formula C12H18NO6+ and a molecular weight of 272.28 g/mol. Its IUPAC name is (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID138983307
Molecular FormulaC12H18NO6+
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
SMILES[CH2+]C(C)(C)OC(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6/c1-7(14)18-8-5-9(10(15)16)13(6-8)11(17)19-12(2,3)4/h8-9H,2,5-6H2,1,3-4H3/p+1/t8-,9+/m1/s1
InChIKeyCADPVFUPBPPMDI-BDAKNGLRSA-O
XLogP0.83
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid (CID 138983307) is (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid is [CH2+]C(C)(C)OC(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CADPVFUPBPPMDI-BDAKNGLRSA-O. The full InChI is InChI=1S/C12H17NO6/c1-7(14)18-8-5-9(10(15)16)13(6-8)11(17)19-12(2,3)4/h8-9H,2,5-6H2,1,3-4H3/p+1/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138983307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).