2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid

C25H37FN2O6 — CID 67319200

IUPAC2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(C1CCN(C(=O)O)C(C(C)(C)C)C1)C(O)c1ccc(F)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C25H37FN2O6/c1-24(2,3)18-12-14(10-11-28(18)23(32)33)19(21(30)34-7)20(29)16-9-8-15(26)13-17(16)27-22(31)25(4,5)6/h8-9,13-14,18-20,29H,10-12H2,1-7H3,(H,27,31)(H,32,33)
InChIKeyPRJBMCITVFRPBV-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.44
Rot. Bonds5

About 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 67319200) has the molecular formula C25H37FN2O6 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid
PubChem CID67319200
Molecular FormulaC25H37FN2O6
Molecular Weight480.58 g/mol
Exact Mass480.26
IUPAC Name2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(C1CCN(C(=O)O)C(C(C)(C)C)C1)C(O)c1ccc(F)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C25H37FN2O6/c1-24(2,3)18-12-14(10-11-28(18)23(32)33)19(21(30)34-7)20(29)16-9-8-15(26)13-17(16)27-22(31)25(4,5)6/h8-9,13-14,18-20,29H,10-12H2,1-7H3,(H,27,31)(H,32,33)
InChIKeyPRJBMCITVFRPBV-UHFFFAOYSA-N
XLogP4.44
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid (CID 67319200) is 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid is COC(=O)C(C1CCN(C(=O)O)C(C(C)(C)C)C1)C(O)c1ccc(F)cc1NC(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is PRJBMCITVFRPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O6/c1-24(2,3)18-12-14(10-11-28(18)23(32)33)19(21(30)34-7)20(29)16-9-8-15(26)13-17(16)27-22(31)25(4,5)6/h8-9,13-14,18-20,29H,10-12H2,1-7H3,(H,27,31)(H,32,33).
What are the key properties of 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67319200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).