1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C22H28BF2NO8 — CID 145329126

IUPAC1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC(C)(F)F)C2
InChIInChI=1S/C22H28BF2NO8/c1-13(32-21(29)33-15-8-4-3-5-9-15)31-20(28)16-10-6-7-14-11-17(23(30)34-19(14)16)26-18(27)12-22(2,24)25/h6-7,10,13,15,17,30H,3-5,8-9,11-12H2,1-2H3,(H,26,27)/t13?,17-/m0/s1
InChIKeyFJPUJFGAQAZJJS-RUINGEJQSA-N
MW483.27 g/mol
LogP3.16
Rot. Bonds7

About 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329126) has the molecular formula C22H28BF2NO8 and a molecular weight of 483.27 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329126
Molecular FormulaC22H28BF2NO8
Molecular Weight483.27 g/mol
Exact Mass483.19
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC(C)(F)F)C2
InChIInChI=1S/C22H28BF2NO8/c1-13(32-21(29)33-15-8-4-3-5-9-15)31-20(28)16-10-6-7-14-11-17(23(30)34-19(14)16)26-18(27)12-22(2,24)25/h6-7,10,13,15,17,30H,3-5,8-9,11-12H2,1-2H3,(H,26,27)/t13?,17-/m0/s1
InChIKeyFJPUJFGAQAZJJS-RUINGEJQSA-N
XLogP3.16
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925507
1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329324
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159670957
1-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329080
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
oxane-4-carbonyloxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329199
oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925572
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329216

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329126) is 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC(C)(F)F)C2.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is FJPUJFGAQAZJJS-RUINGEJQSA-N. The full InChI is InChI=1S/C22H28BF2NO8/c1-13(32-21(29)33-15-8-4-3-5-9-15)31-20(28)16-10-6-7-14-11-17(23(30)34-19(14)16)26-18(27)12-22(2,24)25/h6-7,10,13,15,17,30H,3-5,8-9,11-12H2,1-2H3,(H,26,27)/t13?,17-/m0/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 483.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).