[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid

C14H19BO5 — CID 123306684

IUPAC[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccc(OC)c(B(O)O)c2)C1
InChIInChI=1S/C14H19BO5/c1-19-13-6-5-10(8-12(13)15(17)18)9-3-4-11(7-9)14(16)20-2/h5-6,8-9,11,17-18H,3-4,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyOICPGWYOMWYDEO-MWLCHTKSSA-N
MW278.11 g/mol
LogP0.43
Rot. Bonds4

About [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid

[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid (PubChem CID 123306684) has the molecular formula C14H19BO5 and a molecular weight of 278.11 g/mol. Its IUPAC name is [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
PubChem CID123306684
Molecular FormulaC14H19BO5
Molecular Weight278.11 g/mol
Exact Mass278.13
IUPAC Name[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccc(OC)c(B(O)O)c2)C1
InChIInChI=1S/C14H19BO5/c1-19-13-6-5-10(8-12(13)15(17)18)9-3-4-11(7-9)14(16)20-2/h5-6,8-9,11,17-18H,3-4,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyOICPGWYOMWYDEO-MWLCHTKSSA-N
XLogP0.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid (CID 123306684) is [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid is COC(=O)[C@@H]1CC[C@@H](c2ccc(OC)c(B(O)O)c2)C1.
What is the InChIKey of [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid?
The InChIKey is OICPGWYOMWYDEO-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H19BO5/c1-19-13-6-5-10(8-12(13)15(17)18)9-3-4-11(7-9)14(16)20-2/h5-6,8-9,11,17-18H,3-4,7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid?
[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid has a molecular weight of 278.11 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid is sourced from PubChem (CID 123306684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).