2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

C23H38FNO4Si — CID 66717792

IUPAC2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2C(CO[Si](C(C)C)(C(C)C)C(C)C)C(O)CCN2C(=O)O)cc1F
InChIInChI=1S/C23H38FNO4Si/c1-14(2)30(15(3)4,16(5)6)29-13-19-21(26)10-11-25(23(27)28)22(19)18-9-8-17(7)20(24)12-18/h8-9,12,14-16,19,21-22,26H,10-11,13H2,1-7H3,(H,27,28)
InChIKeyMQZLOFMCQWWESB-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.73
Rot. Bonds7

About 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 66717792) has the molecular formula C23H38FNO4Si and a molecular weight of 439.64 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
PubChem CID66717792
Molecular FormulaC23H38FNO4Si
Molecular Weight439.64 g/mol
Exact Mass439.26
IUPAC Name2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2C(CO[Si](C(C)C)(C(C)C)C(C)C)C(O)CCN2C(=O)O)cc1F
InChIInChI=1S/C23H38FNO4Si/c1-14(2)30(15(3)4,16(5)6)29-13-19-21(26)10-11-25(23(27)28)22(19)18-9-8-17(7)20(24)12-18/h8-9,12,14-16,19,21-22,26H,10-11,13H2,1-7H3,(H,27,28)
InChIKeyMQZLOFMCQWWESB-UHFFFAOYSA-N
XLogP5.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (CID 66717792) is 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is Cc1ccc(C2C(CO[Si](C(C)C)(C(C)C)C(C)C)C(O)CCN2C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The InChIKey is MQZLOFMCQWWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO4Si/c1-14(2)30(15(3)4,16(5)6)29-13-19-21(26)10-11-25(23(27)28)22(19)18-9-8-17(7)20(24)12-18/h8-9,12,14-16,19,21-22,26H,10-11,13H2,1-7H3,(H,27,28).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid has a molecular weight of 439.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66717792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).