1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C20H26BF2NO8 — CID 145329324

IUPAC1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2
InChIInChI=1S/C20H26BF2NO8/c1-11(2)29-19(27)31-12(3)30-18(26)14-7-5-6-13-10-15(21(28)32-17(13)14)24-16(25)8-9-20(4,22)23/h5-7,11-12,15,28H,8-10H2,1-4H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyKZAVHXJLQLQAPZ-CVRLYYSRSA-N
MW457.24 g/mol
LogP2.63
Rot. Bonds8

About 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329324) has the molecular formula C20H26BF2NO8 and a molecular weight of 457.24 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329324
Molecular FormulaC20H26BF2NO8
Molecular Weight457.24 g/mol
Exact Mass457.17
IUPAC Name1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2
InChIInChI=1S/C20H26BF2NO8/c1-11(2)29-19(27)31-12(3)30-18(26)14-7-5-6-13-10-15(21(28)32-17(13)14)24-16(25)8-9-20(4,22)23/h5-7,11-12,15,28H,8-10H2,1-4H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyKZAVHXJLQLQAPZ-CVRLYYSRSA-N
XLogP2.63
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 52.63
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-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329080
1-cyclohexyloxycarbonyloxyethyl 3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925507
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329126
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148629160
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329324) is 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)OC(=O)OC(C)OC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is KZAVHXJLQLQAPZ-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H26BF2NO8/c1-11(2)29-19(27)31-12(3)30-18(26)14-7-5-6-13-10-15(21(28)32-17(13)14)24-16(25)8-9-20(4,22)23/h5-7,11-12,15,28H,8-10H2,1-4H3,(H,24,25)/t12?,15-/m0/s1.
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 457.24 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).