(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid

C8H11NO3 — CID 7158913

IUPAC(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H11NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h5-6H,1-4H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyGGVIZLXGQKBSKY-RITPCOANSA-N
MW169.18 g/mol
LogP1.02
Rot. Bonds1

About (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid

(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 7158913) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID7158913
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H11NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h5-6H,1-4H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyGGVIZLXGQKBSKY-RITPCOANSA-N
XLogP1.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3a,4,5,6,7,7a-Hexahydro-1,2-benzisoxazole-3-carboxylic acid
CID 2759271
3A,4,5,6,7,8,9,9a-octahydrocycloocta[d]isoxazole-3-carboxylic acid
CID 2760248
1-Oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 50994114
3-Cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 62312711
Ethyl 5-cyclohexyl-4,5-dihydroisoxazole-3-carboxylate
CID 66831757
5-Cyclohexyl-4,5-dihydroisoxazole-3-carboxylic acid
CID 66832151
4-Butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 69117134
2-Cyclohexyl-2-hydroxyiminoacetic acid
CID 129924999
4,4a,5,6,7,7a-Hexahydrocyclopenta[e]oxazine-3-carboxylic acid
CID 149944936
4-Pentyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 150121325
2-(4-Methoxycyclohexyl)-2-methoxyiminoacetic acid
CID 151658026
3,3a,4,5,6,7-Hexahydro-2,1-benzoxazole-3-carboxylic acid
CID 153622699

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid (CID 7158913) is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid is O=C(O)C1=NO[C@H]2CCCC[C@@H]12.
What is the InChIKey of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is GGVIZLXGQKBSKY-RITPCOANSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h5-6H,1-4H2,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid?
(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 7158913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).