2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid

C13H23N3O4 — CID 104645051

IUPAC2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid
SMILESCC(O)(CN1CCCC1C(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(20,12(18)19)9-16-6-2-3-10(16)11(17)15-7-4-14-5-8-15/h10,14,20H,2-9H2,1H3,(H,18,19)
InChIKeyNKZGOUVZEOYRJT-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.28
Rot. Bonds4

About 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid

2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 104645051) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid
PubChem CID104645051
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid
SMILESCC(O)(CN1CCCC1C(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(20,12(18)19)9-16-6-2-3-10(16)11(17)15-7-4-14-5-8-15/h10,14,20H,2-9H2,1H3,(H,18,19)
InChIKeyNKZGOUVZEOYRJT-UHFFFAOYSA-N
XLogP-1.28
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid (CID 104645051) is 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid is CC(O)(CN1CCCC1C(=O)N1CCNCC1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is NKZGOUVZEOYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(20,12(18)19)9-16-6-2-3-10(16)11(17)15-7-4-14-5-8-15/h10,14,20H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid?
2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 104645051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).