5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid

C12H23NO4 — CID 106149085

IUPAC5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)(CCO)CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyJZMZLIDREGIQMS-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.62
Rot. Bonds7

About 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 106149085) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID106149085
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)(CCO)CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyJZMZLIDREGIQMS-UHFFFAOYSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103267996
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
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-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103265519
5-[(2-hydroxypentylamino)methyl]oxolane-2-carboxylic acid
CID 103268448

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid (CID 106149085) is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid is CC(C)(CCO)CNCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is JZMZLIDREGIQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h9-10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106149085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).