methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate

C12H18BNO3 — CID 145024693

IUPACmethyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate
SMILESCCCCC1CB(C#N)CC(C(=O)OC)=C1O
InChIInChI=1S/C12H18BNO3/c1-3-4-5-9-6-13(8-14)7-10(11(9)15)12(16)17-2/h9,15H,3-7H2,1-2H3
InChIKeyLTOBOEJMVWDTTP-UHFFFAOYSA-N
MW235.09 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate

methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate (PubChem CID 145024693) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate
PubChem CID145024693
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Namemethyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate
SMILESCCCCC1CB(C#N)CC(C(=O)OC)=C1O
InChIInChI=1S/C12H18BNO3/c1-3-4-5-9-6-13(8-14)7-10(11(9)15)12(16)17-2/h9,15H,3-7H2,1-2H3
InChIKeyLTOBOEJMVWDTTP-UHFFFAOYSA-N
XLogP2.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate?
The IUPAC name of methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate (CID 145024693) is methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate is CCCCC1CB(C#N)CC(C(=O)OC)=C1O.
What is the InChIKey of methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate?
The InChIKey is LTOBOEJMVWDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-3-4-5-9-6-13(8-14)7-10(11(9)15)12(16)17-2/h9,15H,3-7H2,1-2H3.
What are the key properties of methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate?
methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate has a molecular weight of 235.09 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-1-cyano-4-hydroxy-3,6-dihydro-2H-borinine-5-carboxylate is sourced from PubChem (CID 145024693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).