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

C23H38FNO4Si — CID 66717959

IUPAC4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1F
InChIInChI=1S/C23H38FNO4Si/c1-15(2)30(16(3)4,17(5)6)29-14-20-13-25(22(26)27)11-10-23(20,28)19-9-8-18(7)21(24)12-19/h8-9,12,15-17,20,28H,10-11,13-14H2,1-7H3,(H,26,27)
InChIKeyHMKGEDBZXWIYPT-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.51
Rot. Bonds7

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

4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 66717959) has the molecular formula C23H38FNO4Si and a molecular weight of 439.64 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
PubChem CID66717959
Molecular FormulaC23H38FNO4Si
Molecular Weight439.64 g/mol
Exact Mass439.26
IUPAC Name4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1F
InChIInChI=1S/C23H38FNO4Si/c1-15(2)30(16(3)4,17(5)6)29-14-20-13-25(22(26)27)11-10-23(20,28)19-9-8-18(7)21(24)12-19/h8-9,12,15-17,20,28H,10-11,13-14H2,1-7H3,(H,26,27)
InChIKeyHMKGEDBZXWIYPT-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
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 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (CID 66717959) is 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is Cc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The InChIKey is HMKGEDBZXWIYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO4Si/c1-15(2)30(16(3)4,17(5)6)29-14-20-13-25(22(26)27)11-10-23(20,28)19-9-8-18(7)21(24)12-19/h8-9,12,15-17,20,28H,10-11,13-14H2,1-7H3,(H,26,27).
What are the key properties of 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
4-(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 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66717959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).