5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid

C12H18N2O4 — CID 103255665

IUPAC5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESCc1noc(C)c1CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H18N2O4/c1-7-10(8(2)18-14-7)6-13-5-9-3-4-11(17-9)12(15)16/h9,11,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyNTPAFOHSTQEZCE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.01
Rot. Bonds5

About 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid

5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 103255665) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
PubChem CID103255665
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESCc1noc(C)c1CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C12H18N2O4/c1-7-10(8(2)18-14-7)6-13-5-9-3-4-11(17-9)12(15)16/h9,11,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyNTPAFOHSTQEZCE-UHFFFAOYSA-N
XLogP1.01
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid
CID 114186494
4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 106125172
5-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103243336
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 79236572
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417485
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
cis-(1S,3R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092556
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 79234307
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethylurea
CID 83111738

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid (CID 103255665) is 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid is Cc1noc(C)c1CNCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is NTPAFOHSTQEZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-10(8(2)18-14-7)6-13-5-9-3-4-11(17-9)12(15)16/h9,11,13H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid?
5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103255665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).