tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C24H38BNO5 — CID 91605429

IUPACtert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)CCC1(C)OB(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)OC1(C)C
InChIInChI=1S/C24H38BNO5/c1-21(2,3)12-13-24(9)23(7,8)30-25(31-24)17-10-11-19-18(16-17)26(14-15-28-19)20(27)29-22(4,5)6/h10-11,16H,12-15H2,1-9H3
InChIKeySNDYUALVYMJLQY-UHFFFAOYSA-N
MW431.38 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 91605429) has the molecular formula C24H38BNO5 and a molecular weight of 431.38 g/mol. Its IUPAC name is tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID91605429
Molecular FormulaC24H38BNO5
Molecular Weight431.38 g/mol
Exact Mass431.28
IUPAC Nametert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)CCC1(C)OB(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)OC1(C)C
InChIInChI=1S/C24H38BNO5/c1-21(2,3)12-13-24(9)23(7,8)30-25(31-24)17-10-11-19-18(16-17)26(14-15-28-19)20(27)29-22(4,5)6/h10-11,16H,12-15H2,1-9H3
InChIKeySNDYUALVYMJLQY-UHFFFAOYSA-N
XLogP4.93
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 91605429) is tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)CCC1(C)OB(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)OC1(C)C.
What is the InChIKey of tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is SNDYUALVYMJLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BNO5/c1-21(2,3)12-13-24(9)23(7,8)30-25(31-24)17-10-11-19-18(16-17)26(14-15-28-19)20(27)29-22(4,5)6/h10-11,16H,12-15H2,1-9H3.
What are the key properties of tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 431.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 91605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).