tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate

C13H21NO4 — CID 10083697

IUPACtert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate
SMILESCOC1O[C@H]2C=CCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-11(15)14-9-7-5-6-8-10(9)17-12(14)16-4/h6,8-10,12H,5,7H2,1-4H3/t9-,10+,12?/m1/s1
InChIKeyRPTBOUBEBYMJMQ-WFCWDVHWSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate

tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate (PubChem CID 10083697) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate
PubChem CID10083697
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate
SMILESCOC1O[C@H]2C=CCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-11(15)14-9-7-5-6-8-10(9)17-12(14)16-4/h6,8-10,12H,5,7H2,1-4H3/t9-,10+,12?/m1/s1
InChIKeyRPTBOUBEBYMJMQ-WFCWDVHWSA-N
XLogP2.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate (CID 10083697) is tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate is COC1O[C@H]2C=CCC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate?
The InChIKey is RPTBOUBEBYMJMQ-WFCWDVHWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-11(15)14-9-7-5-6-8-10(9)17-12(14)16-4/h6,8-10,12H,5,7H2,1-4H3/t9-,10+,12?/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate?
tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 10083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).