tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid

C19H29BFNO4 — CID 69267642

IUPACtert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H29BFNO4/c1-12(22(16(23)24)17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20/h9-12H,1-8H3,(H,23,24)/t12-/m1/s1
InChIKeyAAJWHDFYDNACPK-GFCCVEGCSA-N
MW365.25 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid

tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid (PubChem CID 69267642) has the molecular formula C19H29BFNO4 and a molecular weight of 365.25 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid
PubChem CID69267642
Molecular FormulaC19H29BFNO4
Molecular Weight365.25 g/mol
Exact Mass365.22
IUPAC Nametert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H29BFNO4/c1-12(22(16(23)24)17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20/h9-12H,1-8H3,(H,23,24)/t12-/m1/s1
InChIKeyAAJWHDFYDNACPK-GFCCVEGCSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid (CID 69267642) is tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid is C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid?
The InChIKey is AAJWHDFYDNACPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29BFNO4/c1-12(22(16(23)24)17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20/h9-12H,1-8H3,(H,23,24)/t12-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid?
tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid has a molecular weight of 365.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69267642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).