(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide

C8H15BN2O4 — CID 58850473

IUPAC(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide
SMILESCCCCB1O[C@H](C(N)=O)[C@@H](C(N)=O)O1
InChIInChI=1S/C8H15BN2O4/c1-2-3-4-9-14-5(7(10)12)6(15-9)8(11)13/h5-6H,2-4H2,1H3,(H2,10,12)(H2,11,13)/t5-,6-/m0/s1
InChIKeyARMSAEHTGXEQJZ-WDSKDSINSA-N
MW214.03 g/mol
LogP-0.97
Rot. Bonds5

About (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide

(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide (PubChem CID 58850473) has the molecular formula C8H15BN2O4 and a molecular weight of 214.03 g/mol. Its IUPAC name is (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide
PubChem CID58850473
Molecular FormulaC8H15BN2O4
Molecular Weight214.03 g/mol
Exact Mass214.11
IUPAC Name(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide
SMILESCCCCB1O[C@H](C(N)=O)[C@@H](C(N)=O)O1
InChIInChI=1S/C8H15BN2O4/c1-2-3-4-9-14-5(7(10)12)6(15-9)8(11)13/h5-6H,2-4H2,1H3,(H2,10,12)(H2,11,13)/t5-,6-/m0/s1
InChIKeyARMSAEHTGXEQJZ-WDSKDSINSA-N
XLogP-0.97
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.03
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide
CID 102103508
(4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
CID 10978509
2-butyl-4,5-dimethyl-1,3,2-dioxaborolane
CID 13302905
4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
CID 607155
(2S,3R)-3-butanoyloxirane-2-carboxamide
CID 45084474
2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
CID 551048
(5R)-5-formyl-N,N-dimethyl-2-propyl-1,3,2-dioxaborolane-4-carboxamide
CID 174086649
(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
CID 6427281
hexane;methanol;propan-2-one
CID 174562588
tetrabutylazanium;urea;bromide
CID 158111645
diethyl (4R,5R)-2-[(E)-3-trimethylsilylprop-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11809601
7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid
CID 6427174

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The IUPAC name of (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide (CID 58850473) is (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide.
What is the SMILES notation for (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The canonical SMILES for (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide is CCCCB1O[C@H](C(N)=O)[C@@H](C(N)=O)O1.
What is the InChIKey of (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The InChIKey is ARMSAEHTGXEQJZ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H15BN2O4/c1-2-3-4-9-14-5(7(10)12)6(15-9)8(11)13/h5-6H,2-4H2,1H3,(H2,10,12)(H2,11,13)/t5-,6-/m0/s1.
What are the key properties of (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide has a molecular weight of 214.03 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide is sourced from PubChem (CID 58850473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).