(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

C14H17NO2 — CID 70666143

IUPAC(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1NC(=O)O[C@H]1C2
InChIInChI=1S/C14H17NO2/c1-14(2,3)9-5-4-8-6-11-12(10(8)7-9)15-13(16)17-11/h4-5,7,11-12H,6H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyPHCFMDASKBTTPM-NWDGAFQWSA-N
MW231.29 g/mol
LogP2.69
Rot. Bonds

About (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (PubChem CID 70666143) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
PubChem CID70666143
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1NC(=O)O[C@H]1C2
InChIInChI=1S/C14H17NO2/c1-14(2,3)9-5-4-8-6-11-12(10(8)7-9)15-13(16)17-11/h4-5,7,11-12H,6H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyPHCFMDASKBTTPM-NWDGAFQWSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (CID 70666143) is (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is CC(C)(C)c1ccc2c(c1)[C@H]1NC(=O)O[C@H]1C2.
What is the InChIKey of (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is PHCFMDASKBTTPM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)9-5-4-8-6-11-12(10(8)7-9)15-13(16)17-11/h4-5,7,11-12H,6H2,1-3H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 231.29 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 70666143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).