[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid

C16H17BFNO4 — CID 134068208

IUPAC[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
SMILESCOCc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H17BFNO4/c1-23-10-12-4-2-11(3-5-12)9-19-16(20)13-6-14(17(21)22)8-15(18)7-13/h2-8,21-22H,9-10H2,1H3,(H,19,20)
InChIKeyNSWSRPADZJZCJN-UHFFFAOYSA-N
MW317.13 g/mol
LogP0.58
Rot. Bonds6

About [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid

[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 134068208) has the molecular formula C16H17BFNO4 and a molecular weight of 317.13 g/mol. Its IUPAC name is [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
PubChem CID134068208
Molecular FormulaC16H17BFNO4
Molecular Weight317.13 g/mol
Exact Mass317.12
IUPAC Name[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
SMILESCOCc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H17BFNO4/c1-23-10-12-4-2-11(3-5-12)9-19-16(20)13-6-14(17(21)22)8-15(18)7-13/h2-8,21-22H,9-10H2,1H3,(H,19,20)
InChIKeyNSWSRPADZJZCJN-UHFFFAOYSA-N
XLogP0.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 50.58
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

2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163369806
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)benzamide
CID 7603190
[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741408
N-ethyl-4-[[[4-(methoxymethyl)benzoyl]amino]methyl]benzamide
CID 86990014
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3,5-difluorobenzamide
CID 134039163
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
diethyl-[[4-[[[4-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8947985
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
N-[[4-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)benzamide
CID 37358180
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid (CID 134068208) is [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid is COCc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is NSWSRPADZJZCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO4/c1-23-10-12-4-2-11(3-5-12)9-19-16(20)13-6-14(17(21)22)8-15(18)7-13/h2-8,21-22H,9-10H2,1H3,(H,19,20).
What are the key properties of [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid?
[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 317.13 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 134068208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).