(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one

C11H19NO2 — CID 130754571

IUPAC(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)[C@H]1CC[C@H]2OC(=O)N[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)7-4-5-9-8(6-7)12-10(13)14-9/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9+/m0/s1
InChIKeyBJQIJABTHJFPFF-XHNCKOQMSA-N
MW197.28 g/mol
LogP2.31
Rot. Bonds

About (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one

(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one (PubChem CID 130754571) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
PubChem CID130754571
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)[C@H]1CC[C@H]2OC(=O)N[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)7-4-5-9-8(6-7)12-10(13)14-9/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9+/m0/s1
InChIKeyBJQIJABTHJFPFF-XHNCKOQMSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one (CID 130754571) is (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one is CC(C)(C)[C@H]1CC[C@H]2OC(=O)N[C@H]2C1.
What is the InChIKey of (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is BJQIJABTHJFPFF-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)7-4-5-9-8(6-7)12-10(13)14-9/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9+/m0/s1.
What are the key properties of (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
(3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one has a molecular weight of 197.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-5-tert-butyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 130754571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).