(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid

C7H11NO4 — CID 735936

IUPAC(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6-/m0/s1
InChIKeyBAPRUDZDYCKSOQ-WDSKDSINSA-N
MW173.17 g/mol
LogP-0.95
Rot. Bonds1

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

(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 735936) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID735936
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6-/m0/s1
InChIKeyBAPRUDZDYCKSOQ-WDSKDSINSA-N
XLogP-0.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 735936) is (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid is CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BAPRUDZDYCKSOQ-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 735936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).