(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C17H27BCl3NO4 — CID 174193006

IUPAC(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC1(C)OB(CCCC[C@]23CCCN2C(C(Cl)(Cl)Cl)OC3=O)OC1(C)C
InChIInChI=1S/C17H27BCl3NO4/c1-14(2)15(3,4)26-18(25-14)10-6-5-8-16-9-7-11-22(16)12(17(19,20)21)24-13(16)23/h12H,5-11H2,1-4H3/t12?,16-/m1/s1
InChIKeyBLINUBJGIHWDPY-PVQCJRHBSA-N
MW426.58 g/mol
LogP4.34
Rot. Bonds5

About (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 174193006) has the molecular formula C17H27BCl3NO4 and a molecular weight of 426.58 g/mol. Its IUPAC name is (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID174193006
Molecular FormulaC17H27BCl3NO4
Molecular Weight426.58 g/mol
Exact Mass425.11
IUPAC Name(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC1(C)OB(CCCC[C@]23CCCN2C(C(Cl)(Cl)Cl)OC3=O)OC1(C)C
InChIInChI=1S/C17H27BCl3NO4/c1-14(2)15(3,4)26-18(25-14)10-6-5-8-16-9-7-11-22(16)12(17(19,20)21)24-13(16)23/h12H,5-11H2,1-4H3/t12?,16-/m1/s1
InChIKeyBLINUBJGIHWDPY-PVQCJRHBSA-N
XLogP4.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 174193006) is (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC1(C)OB(CCCC[C@]23CCCN2C(C(Cl)(Cl)Cl)OC3=O)OC1(C)C.
What is the InChIKey of (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is BLINUBJGIHWDPY-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H27BCl3NO4/c1-14(2)15(3,4)26-18(25-14)10-6-5-8-16-9-7-11-22(16)12(17(19,20)21)24-13(16)23/h12H,5-11H2,1-4H3/t12?,16-/m1/s1.
What are the key properties of (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 426.58 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 174193006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).