(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid

C9H13NO5 — CID 11680104

IUPAC(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C9H13NO5/c1-5(11)10-4-7(15-6(2)12)3-8(10)9(13)14/h7-8H,3-4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyXOACTCKEURIMRP-SFYZADRCSA-N
MW215.20 g/mol
LogP-0.38
Rot. Bonds2

About (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid (PubChem CID 11680104) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid
PubChem CID11680104
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C9H13NO5/c1-5(11)10-4-7(15-6(2)12)3-8(10)9(13)14/h7-8H,3-4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyXOACTCKEURIMRP-SFYZADRCSA-N
XLogP-0.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid (CID 11680104) is (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid is CC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1.
What is the InChIKey of (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid?
The InChIKey is XOACTCKEURIMRP-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(11)10-4-7(15-6(2)12)3-8(10)9(13)14/h7-8H,3-4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid has a molecular weight of 215.20 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11680104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).