4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid

C12H23NO4 — CID 66253439

IUPAC4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CC(O)CC)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-13(6-9(14)4-2)11-8-17-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyBCWLRXJWNITNBF-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.57
Rot. Bonds7

About 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid

4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid (PubChem CID 66253439) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
PubChem CID66253439
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CC(O)CC)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-13(6-9(14)4-2)11-8-17-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyBCWLRXJWNITNBF-UHFFFAOYSA-N
XLogP0.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyclopentyl-2-hydroxypropyl)-propylamino]oxolane-3-carboxylic acid
CID 103159418
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253813
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
CID 103090480
4-[2-cyclopentylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 114191556
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514
4-[[2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]oxolane-3-carboxylic acid
CID 66254229
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[propyl(2-propylpentanoyl)amino]oxolane-3-carboxylic acid
CID 82985265
4-[2-piperidin-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254024
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid (CID 66253439) is 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid is CCCN(CC(O)CC)C1COCC1C(=O)O.
What is the InChIKey of 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid?
The InChIKey is BCWLRXJWNITNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-13(6-9(14)4-2)11-8-17-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid?
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).