1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid

C12H24N2O4 — CID 107264189

IUPAC1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid
SMILESCCCCOCC(O)CN1CCNCC1C(=O)O
InChIInChI=1S/C12H24N2O4/c1-2-3-6-18-9-10(15)8-14-5-4-13-7-11(14)12(16)17/h10-11,13,15H,2-9H2,1H3,(H,16,17)
InChIKeyRCZSHWMBQVZERJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.48
Rot. Bonds8

About 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid

1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid (PubChem CID 107264189) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid
PubChem CID107264189
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid
SMILESCCCCOCC(O)CN1CCNCC1C(=O)O
InChIInChI=1S/C12H24N2O4/c1-2-3-6-18-9-10(15)8-14-5-4-13-7-11(14)12(16)17/h10-11,13,15H,2-9H2,1H3,(H,16,17)
InChIKeyRCZSHWMBQVZERJ-UHFFFAOYSA-N
XLogP-0.48
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-hydroxypropyl]piperazine-2-carboxylic acid
CID 106933551
1-butoxy-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)propan-2-ol
CID 107264156
1-(3-butoxy-2-hydroxypropyl)piperidine-2-carbaldehyde
CID 107264385
1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
CID 107264245
1-butoxy-3-(2-ethylazepan-1-yl)propan-2-ol
CID 107263966
1-(3-ethoxy-2-hydroxypropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439729
1-(3-ethoxy-2-hydroxypropyl)piperazine-2-carbonitrile
CID 79085659
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
CID 107263917
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid (CID 107264189) is 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid is CCCCOCC(O)CN1CCNCC1C(=O)O.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid?
The InChIKey is RCZSHWMBQVZERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-2-3-6-18-9-10(15)8-14-5-4-13-7-11(14)12(16)17/h10-11,13,15H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid?
1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of -0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107264189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).