6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid

C10H14N2O3 — CID 83916744

IUPAC6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid
SMILESCCN1CCc2onc(C(=O)O)c2CC1
InChIInChI=1S/C10H14N2O3/c1-2-12-5-3-7-8(4-6-12)15-11-9(7)10(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyCEEGPUQADJUTBN-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.79
Rot. Bonds2

About 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid

6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid (PubChem CID 83916744) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid
PubChem CID83916744
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid
SMILESCCN1CCc2onc(C(=O)O)c2CC1
InChIInChI=1S/C10H14N2O3/c1-2-12-5-3-7-8(4-6-12)15-11-9(7)10(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyCEEGPUQADJUTBN-UHFFFAOYSA-N
XLogP0.79
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5,6-dihydropyrrolo[2,3-d][1,2]oxazole-3-carboxylic acid
CID 82413478
5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid
CID 82412985
7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 83916551
(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 124512583
4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 82412161
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
5-cyclopentyl-4,6-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
CID 83917773
5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 46318260
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
3-(piperidine-1-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylic acid
CID 68643968
5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 87645027
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid?
The IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid (CID 83916744) is 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid.
What is the SMILES notation for 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid?
The canonical SMILES for 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid is CCN1CCc2onc(C(=O)O)c2CC1.
What is the InChIKey of 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid?
The InChIKey is CEEGPUQADJUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-12-5-3-7-8(4-6-12)15-11-9(7)10(13)14/h2-6H2,1H3,(H,13,14).
What are the key properties of 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid?
6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-3-carboxylic acid is sourced from PubChem (CID 83916744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).