[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid

C12H23BN2O3 — CID 21018654

IUPAC[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CN2C(=O)OCC2(C)C)CC1
InChIInChI=1S/C12H23BN2O3/c1-12(2)9-18-11(16)15(12)8-10-4-6-14(7-5-10)13(3)17/h10,17H,4-9H2,1-3H3
InChIKeyVICJREIDEDFACB-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.04
Rot. Bonds3

About [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid

[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid (PubChem CID 21018654) has the molecular formula C12H23BN2O3 and a molecular weight of 254.14 g/mol. Its IUPAC name is [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid
PubChem CID21018654
Molecular FormulaC12H23BN2O3
Molecular Weight254.14 g/mol
Exact Mass254.18
IUPAC Name[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CN2C(=O)OCC2(C)C)CC1
InChIInChI=1S/C12H23BN2O3/c1-12(2)9-18-11(16)15(12)8-10-4-6-14(7-5-10)13(3)17/h10,17H,4-9H2,1-3H3
InChIKeyVICJREIDEDFACB-UHFFFAOYSA-N
XLogP1.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 71380521
3-ethyl-4-(2-hydroxyethyl)-4-methyl-1,3-oxazolidin-2-one
CID 115064056
[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
CID 91120549
1-(cyclopropylmethyl)-4-imino-5,5-dimethylimidazolidin-2-one
CID 138391112
7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
CID 123613576
3-[[1-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 59125404
4-amino-1-(cyclopropylmethyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79985561
3-(1-aminoethyl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 145346224
3-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115064555
7-methyl-2-[(1-methylpiperidin-4-yl)methyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 155067148
5-ethyl-5-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazolidin-4-one
CID 83249853
(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 21018595

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid (CID 21018654) is [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CN2C(=O)OCC2(C)C)CC1.
What is the InChIKey of [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is VICJREIDEDFACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O3/c1-12(2)9-18-11(16)15(12)8-10-4-6-14(7-5-10)13(3)17/h10,17H,4-9H2,1-3H3.
What are the key properties of [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid?
[4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 254.14 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 21018654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).