2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H23BFNO7S — CID 140780161

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCSCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H23BFNO7S/c1-18(2,3)17(24)27-9-26-16(23)14-11(20)6-5-10-7-12(19(25)28-15(10)14)21-13(22)8-29-4/h5-6,12,25H,7-9H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyGCCSGGSNGWORKW-LBPRGKRZSA-N
MW427.26 g/mol
LogP1.33
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140780161) has the molecular formula C18H23BFNO7S and a molecular weight of 427.26 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140780161
Molecular FormulaC18H23BFNO7S
Molecular Weight427.26 g/mol
Exact Mass427.13
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCSCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H23BFNO7S/c1-18(2,3)17(24)27-9-26-16(23)14-11(20)6-5-10-7-12(19(25)28-15(10)14)21-13(22)8-29-4/h5-6,12,25H,7-9H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyGCCSGGSNGWORKW-LBPRGKRZSA-N
XLogP1.33
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 51.33
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

5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123925634
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148526172
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978413
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
[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
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140780161) is 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CSCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is GCCSGGSNGWORKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23BFNO7S/c1-18(2,3)17(24)27-9-26-16(23)14-11(20)6-5-10-7-12(19(25)28-15(10)14)21-13(22)8-29-4/h5-6,12,25H,7-9H2,1-4H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 427.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140780161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).