(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 170366313

IUPAC(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)CNC(=O)O[C@H]1C[C@@H](C(=O)O)N(C(C)C)C1
InChIInChI=1S/C12H20N2O5/c1-7(2)14-6-9(4-10(14)11(16)17)19-12(18)13-5-8(3)15/h7,9-10H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyJUZKZYAZOAVGEM-UWVGGRQHSA-N
MW272.30 g/mol
LogP0.24
Rot. Bonds5

About (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 170366313) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID170366313
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)CNC(=O)O[C@H]1C[C@@H](C(=O)O)N(C(C)C)C1
InChIInChI=1S/C12H20N2O5/c1-7(2)14-6-9(4-10(14)11(16)17)19-12(18)13-5-8(3)15/h7,9-10H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyJUZKZYAZOAVGEM-UWVGGRQHSA-N
XLogP0.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 170366313) is (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(=O)CNC(=O)O[C@H]1C[C@@H](C(=O)O)N(C(C)C)C1.
What is the InChIKey of (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is JUZKZYAZOAVGEM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7(2)14-6-9(4-10(14)11(16)17)19-12(18)13-5-8(3)15/h7,9-10H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2-oxopropylcarbamoyloxy)-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170366313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).