4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid

C12H22N2O4 — CID 19437333

IUPAC4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c15-11(16)3-1-5-13-7-9-14(10-8-13)6-2-4-12(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKeyUMGVFXHQGJFXJW-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.33
Rot. Bonds8

About 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid

4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid (PubChem CID 19437333) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid
PubChem CID19437333
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c15-11(16)3-1-5-13-7-9-14(10-8-13)6-2-4-12(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKeyUMGVFXHQGJFXJW-UHFFFAOYSA-N
XLogP0.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Butyric acid, 4-piperidino-
CID 20794
4-(4-Acetylpiperazin-1-yl)-4-oxobutanoic acid
CID 851827
4-(Piperidin-1-yl)butanoic acid hydrochloride
CID 13172081
1,4-Bis(2-carboxyethyl)piperazine
CID 79733
1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
4-(Piperazin-1-YL)butanoic acid
CID 19758953
4-[4-(Trifluoromethyl)piperazin-1-yl]butanoic acid
CID 175233017
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 62968056
3-Fluoro-4-(4-methylpiperazin-1-yl)butanoic acid
CID 105456205
3-Fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid
CID 105472580
3,3-Difluoro-4-(4-methylpiperazin-1-yl)butanoic acid
CID 105478880
4-[4-(2,2-Difluoroethyl)piperazin-1-yl]butanoic acid
CID 132586122

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid (CID 19437333) is 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid?
The InChIKey is UMGVFXHQGJFXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-11(16)3-1-5-13-7-9-14(10-8-13)6-2-4-12(17)18/h1-10H2,(H,15,16)(H,17,18).
What are the key properties of 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid?
4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19437333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).