4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid

C12H19NO3 — CID 66253813

IUPAC4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
SMILESC#CCCN(CCC)C1COCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-5-7-13(6-4-2)11-9-16-8-10(11)12(14)15/h1,10-11H,4-9H2,2H3,(H,14,15)
InChIKeyNKPXAGZOCDNLFB-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.82
Rot. Bonds6

About 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid

4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid (PubChem CID 66253813) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
PubChem CID66253813
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
SMILESC#CCCN(CCC)C1COCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-5-7-13(6-4-2)11-9-16-8-10(11)12(14)15/h1,10-11H,4-9H2,2H3,(H,14,15)
InChIKeyNKPXAGZOCDNLFB-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-piperidin-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254024
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[2-cyclopentylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 114191556
4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
CID 103090480
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253439
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[[2-(methoxycarbonylamino)-2-oxoethyl]-propylamino]oxolane-3-carboxylic acid
CID 66253469
4-[2-imidazol-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252267
4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133724
4-[[2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]oxolane-3-carboxylic acid
CID 66254229

Frequently Asked Questions

What is the IUPAC name of 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid (CID 66253813) is 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid is C#CCCN(CCC)C1COCC1C(=O)O.
What is the InChIKey of 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid?
The InChIKey is NKPXAGZOCDNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-7-13(6-4-2)11-9-16-8-10(11)12(14)15/h1,10-11H,4-9H2,2H3,(H,14,15).
What are the key properties of 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid?
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).