[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid

C12H16BNO4 — CID 99773201

IUPAC[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H16BNO4/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17/h3-6,11,16-17H,1-2,7-8H2,(H,14,15)/t11-/m0/s1
InChIKeyBAQWKOHCDPHSRV-NSHDSACASA-N
MW249.07 g/mol
LogP-0.72
Rot. Bonds4

About [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid

[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 99773201) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
PubChem CID99773201
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H16BNO4/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17/h3-6,11,16-17H,1-2,7-8H2,(H,14,15)/t11-/m0/s1
InChIKeyBAQWKOHCDPHSRV-NSHDSACASA-N
XLogP-0.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid
CID 71430774
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]benzamide
CID 95153483
N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 40973251
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid (CID 99773201) is [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid is O=C(NC[C@@H]1CCCO1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is BAQWKOHCDPHSRV-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BNO4/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17/h3-6,11,16-17H,1-2,7-8H2,(H,14,15)/t11-/m0/s1.
What are the key properties of [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid?
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 249.07 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 99773201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).