4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid

C12H23NO3 — CID 66236014

IUPAC4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid
SMILESCCCC(C)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-5-9(2)6-13(3)11-8-16-7-10(11)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyIXABDLXQMIQYHT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.45
Rot. Bonds6

About 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid

4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid (PubChem CID 66236014) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid
PubChem CID66236014
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid
SMILESCCCC(C)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-5-9(2)6-13(3)11-8-16-7-10(11)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyIXABDLXQMIQYHT-UHFFFAOYSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(pentan-2-yl)amino]oxolane-3-carboxylic acid
CID 66247901
4-[ethyl(2-methylpentanoyl)amino]oxolane-3-carboxylic acid
CID 66245844
4-[[(2R)-2-aminopentanoyl]-methylamino]oxolane-3-carboxylic acid
CID 107570009
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
4-[methyl(3-methylbutan-2-yl)amino]oxolane-3-carboxylic acid
CID 66267091
4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid
CID 106991480
4-[methyl(2-propoxyethyl)amino]oxolane-3-carboxylic acid
CID 106454746
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66267848
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[propyl(2-propylpentanoyl)amino]oxolane-3-carboxylic acid
CID 82985265
4-[3-chloroprop-2-enyl(methyl)amino]oxolane-3-carboxylic acid
CID 77135519
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-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid (CID 66236014) is 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid is CCCC(C)CN(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid?
The InChIKey is IXABDLXQMIQYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-9(2)6-13(3)11-8-16-7-10(11)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid?
4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylpentyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).