4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid

C12H23N3O4 — CID 43592289

IUPAC4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H23N3O4/c1-13(4-2-3-11(17)18)12(19)15-7-5-14(6-8-15)9-10-16/h16H,2-10H2,1H3,(H,17,18)
InChIKeyCSDGBTBAVVTYPR-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.49
Rot. Bonds6

About 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid

4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid (PubChem CID 43592289) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid
PubChem CID43592289
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H23N3O4/c1-13(4-2-3-11(17)18)12(19)15-7-5-14(6-8-15)9-10-16/h16H,2-10H2,1H3,(H,17,18)
InChIKeyCSDGBTBAVVTYPR-UHFFFAOYSA-N
XLogP-0.49
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid (CID 43592289) is 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid?
The InChIKey is CSDGBTBAVVTYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-13(4-2-3-11(17)18)12(19)15-7-5-14(6-8-15)9-10-16/h16H,2-10H2,1H3,(H,17,18).
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid?
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 43592289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).