3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid

C12H16N2O4 — CID 107369689

IUPAC3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC1CCCCCN1C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C12H16N2O4/c1-8-5-3-2-4-6-14(8)11(15)9-7-10(12(16)17)18-13-9/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyIABFXWQDELFUNE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.78
Rot. Bonds2

About 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid

3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369689) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369689
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC1CCCCCN1C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C12H16N2O4/c1-8-5-3-2-4-6-14(8)11(15)9-7-10(12(16)17)18-13-9/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyIABFXWQDELFUNE-UHFFFAOYSA-N
XLogP1.78
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 22427517
(2-methylpiperidin-1-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 3158156
[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
3-(2,4-dimethylpyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370025
3-(pyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368970
(6-chloro-2-methylpyrimidin-4-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 97458045
(2-methylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 22427477
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370020
[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 5128006
(6-fluoro-2-pyridinyl)-(2-methylazepan-1-yl)methanone
CID 115497894
3-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370093

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid (CID 107369689) is 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid is CC1CCCCCN1C(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is IABFXWQDELFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-5-3-2-4-6-14(8)11(15)9-7-10(12(16)17)18-13-9/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid?
3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).