(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C10H17NO — CID 13296105

IUPAC(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCC(C)(C)C1=NO[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H17NO/c1-10(2,3)9-7-5-4-6-8(7)12-11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyNARAVHAYGJFATL-JGVFFNPUSA-N
MW167.25 g/mol
LogP2.59
Rot. Bonds

About (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 13296105) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID13296105
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCC(C)(C)C1=NO[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H17NO/c1-10(2,3)9-7-5-4-6-8(7)12-11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyNARAVHAYGJFATL-JGVFFNPUSA-N
XLogP2.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 13296105) is (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is CC(C)(C)C1=NO[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is NARAVHAYGJFATL-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2,3)9-7-5-4-6-8(7)12-11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 167.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 13296105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).