5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

C17H22BNO4 — CID 140718194

IUPAC5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)c(C3CC3)cc21
InChIInChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)12-9-14-13(19(5)15(20)21-14)8-11(12)10-6-7-10/h8-10H,6-7H2,1-5H3
InChIKeyWVBYPZWKMJWORC-UHFFFAOYSA-N
MW315.18 g/mol
LogP2.31
Rot. Bonds2

About 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 140718194) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
PubChem CID140718194
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Name5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)c(C3CC3)cc21
InChIInChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)12-9-14-13(19(5)15(20)21-14)8-11(12)10-6-7-10/h8-10H,6-7H2,1-5H3
InChIKeyWVBYPZWKMJWORC-UHFFFAOYSA-N
XLogP2.31
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.31
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 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (CID 140718194) is 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)c(C3CC3)cc21.
What is the InChIKey of 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is WVBYPZWKMJWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)12-9-14-13(19(5)15(20)21-14)8-11(12)10-6-7-10/h8-10H,6-7H2,1-5H3.
What are the key properties of 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 315.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 140718194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).