[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid

C13H18BNO5 — CID 166431191

IUPAC[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H18BNO5/c1-20-13(17)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)14(18)19/h2-5,11-12,16,18-19H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyNLQSDERKZJNJLQ-NEPJUHHUSA-N
MW279.10 g/mol
LogP-1.53
Rot. Bonds4

About [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid

[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 166431191) has the molecular formula C13H18BNO5 and a molecular weight of 279.10 g/mol. Its IUPAC name is [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID166431191
Molecular FormulaC13H18BNO5
Molecular Weight279.10 g/mol
Exact Mass279.13
IUPAC Name[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H18BNO5/c1-20-13(17)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)14(18)19/h2-5,11-12,16,18-19H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyNLQSDERKZJNJLQ-NEPJUHHUSA-N
XLogP-1.53
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 97159065
methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662426
methyl (2R,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99824065
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662422
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 166431191) is [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is NLQSDERKZJNJLQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18BNO5/c1-20-13(17)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)14(18)19/h2-5,11-12,16,18-19H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid?
[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 279.10 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 166431191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).