ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate

C25H35NO6 — CID 142078009

IUPACditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate
SMILESCC(C)(C)Cc1nc2cc(CC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C25H35NO6/c1-23(2,3)14-19-26-16-12-15(10-11-18(16)30-19)13-17(27)20(21(28)31-24(4,5)6)22(29)32-25(7,8)9/h10-12,20H,13-14H2,1-9H3
InChIKeyOCPVPFUWHKQZJJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.83
Rot. Bonds6

About ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate

ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate (PubChem CID 142078009) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate
PubChem CID142078009
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Nameditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate
SMILESCC(C)(C)Cc1nc2cc(CC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C25H35NO6/c1-23(2,3)14-19-26-16-12-15(10-11-18(16)30-19)13-17(27)20(21(28)31-24(4,5)6)22(29)32-25(7,8)9/h10-12,20H,13-14H2,1-9H3
InChIKeyOCPVPFUWHKQZJJ-UHFFFAOYSA-N
XLogP4.83
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate (CID 142078009) is ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate is CC(C)(C)Cc1nc2cc(CC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1.
What is the InChIKey of ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate?
The InChIKey is OCPVPFUWHKQZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-23(2,3)14-19-26-16-12-15(10-11-18(16)30-19)13-17(27)20(21(28)31-24(4,5)6)22(29)32-25(7,8)9/h10-12,20H,13-14H2,1-9H3.
What are the key properties of ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate?
ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate has a molecular weight of 445.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetyl]propanedioate is sourced from PubChem (CID 142078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).