[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate

C24H27BFN3O5 — CID 70875834

IUPAC[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C24H27BFN3O5/c1-14-20(28-22(30)31-15(2)17-9-7-8-10-18(17)26)21(32-29-14)19-12-11-16(13-27-19)25-33-23(3,4)24(5,6)34-25/h7-13,15H,1-6H3,(H,28,30)/t15-/m1/s1
InChIKeyPUPSATLTXFULKL-OAHLLOKOSA-N
MW467.31 g/mol
LogP4.79
Rot. Bonds5

About [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate

[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 70875834) has the molecular formula C24H27BFN3O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate
PubChem CID70875834
Molecular FormulaC24H27BFN3O5
Molecular Weight467.31 g/mol
Exact Mass467.20
IUPAC Name[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C24H27BFN3O5/c1-14-20(28-22(30)31-15(2)17-9-7-8-10-18(17)26)21(32-29-14)19-12-11-16(13-27-19)25-33-23(3,4)24(5,6)34-25/h7-13,15H,1-6H3,(H,28,30)/t15-/m1/s1
InChIKeyPUPSATLTXFULKL-OAHLLOKOSA-N
XLogP4.79
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate
CID 159052475
1-(2-fluoro-3-pyridinyl)ethyl N-[5-(5-amino-2-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 170081448
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 68755034
1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 75182769
2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 70875830
[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 46239204
ethyl 2-[2-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
CID 68753123
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
ethyl 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
CID 68751433
2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
CID 46239991
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate (CID 70875834) is [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1NC(=O)O[C@H](C)c1ccccc1F.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is PUPSATLTXFULKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27BFN3O5/c1-14-20(28-22(30)31-15(2)17-9-7-8-10-18(17)26)21(32-29-14)19-12-11-16(13-27-19)25-33-23(3,4)24(5,6)34-25/h7-13,15H,1-6H3,(H,28,30)/t15-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 467.31 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 70875834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).