(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid

C10H15NO3 — CID 7160875

IUPAC(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@@H]2CCCCCC[C@H]12
InChIInChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13)/t7-,8+/m0/s1
InChIKeyKMVUZOKHFFJNCT-JGVFFNPUSA-N
MW197.23 g/mol
LogP1.80
Rot. Bonds1

About (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid

(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid (PubChem CID 7160875) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
PubChem CID7160875
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@@H]2CCCCCC[C@H]12
InChIInChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13)/t7-,8+/m0/s1
InChIKeyKMVUZOKHFFJNCT-JGVFFNPUSA-N
XLogP1.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid with MolForge

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Related Compounds

methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
CID 7160880
ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 92982943
5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 102567552
(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid
CID 10976811
5-cyclohexyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 66832151
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
CID 102089877
1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid
CID 59153335
5-cyclopentyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105440485
(3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
CID 127037661
cyclopropyl-[3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
CID 134788782
(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 7056305
3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 90444099

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid (CID 7160875) is (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid is O=C(O)C1=NO[C@@H]2CCCCCC[C@H]12.
What is the InChIKey of (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The InChIKey is KMVUZOKHFFJNCT-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13)/t7-,8+/m0/s1.
What are the key properties of (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
(3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 7160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).