5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid

C12H23NO3 — CID 106330184

IUPAC5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESCCC(C)(CC)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-12(3,5-2)13-8-9-6-7-10(16-9)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyZEYLPRBNUHAQQH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.79
Rot. Bonds6

About 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid

5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 106330184) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
PubChem CID106330184
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESCCC(C)(CC)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-12(3,5-2)13-8-9-6-7-10(16-9)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyZEYLPRBNUHAQQH-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 103266670
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
CID 106149085
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113457975
5-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103262784
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-[[(4-methylcyclohexyl)amino]methyl]oxolane-2-carboxylic acid
CID 103234012
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid (CID 106330184) is 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid is CCC(C)(CC)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is ZEYLPRBNUHAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-12(3,5-2)13-8-9-6-7-10(16-9)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid?
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).