(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate

C8H10NO3- — CID 7158910

IUPAC(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate
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)/p-1/t5-,6-/m1/s1
InChIKeyGGVIZLXGQKBSKY-PHDIDXHHSA-M
MW168.17 g/mol
LogP-0.32
Rot. Bonds1

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

(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 7158910) has the molecular formula C8H10NO3- and a molecular weight of 168.17 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate
PubChem CID7158910
Molecular FormulaC8H10NO3-
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate
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)/p-1/t5-,6-/m1/s1
InChIKeyGGVIZLXGQKBSKY-PHDIDXHHSA-M
XLogP-0.32
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate (CID 7158910) is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate is O=C([O-])C1=NO[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is GGVIZLXGQKBSKY-PHDIDXHHSA-M. 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)/p-1/t5-,6-/m1/s1.
What are the key properties of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate?
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 168.17 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 7158910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).