2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H25BClNO7 — CID 144978413

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCC(=O)N[C@H]1Cc2cc(Cl)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C19H25BClNO7/c1-5-6-15(23)22-14-8-11-7-12(21)9-13(16(11)29-20(14)26)17(24)27-10-28-18(25)19(2,3)4/h7,9,14,26H,5-6,8,10H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyKBBXQFNUHPBGMY-AWEZNQCLSA-N
MW425.67 g/mol
LogP2.28
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144978413) has the molecular formula C19H25BClNO7 and a molecular weight of 425.67 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID144978413
Molecular FormulaC19H25BClNO7
Molecular Weight425.67 g/mol
Exact Mass425.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCC(=O)N[C@H]1Cc2cc(Cl)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C19H25BClNO7/c1-5-6-15(23)22-14-8-11-7-12(21)9-13(16(11)29-20(14)26)17(24)27-10-28-18(25)19(2,3)4/h7,9,14,26H,5-6,8,10H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyKBBXQFNUHPBGMY-AWEZNQCLSA-N
XLogP2.28
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144978413) is 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCC(=O)N[C@H]1Cc2cc(Cl)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is KBBXQFNUHPBGMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25BClNO7/c1-5-6-15(23)22-14-8-11-7-12(21)9-13(16(11)29-20(14)26)17(24)27-10-28-18(25)19(2,3)4/h7,9,14,26H,5-6,8,10H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 425.67 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).