4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid

C24H31FN2O4 — CID 90899676

IUPAC4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)cc(C2CCN(C(=O)O)CC2)n1CCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O4/c1-16-20(22(28)31-24(2,3)4)15-21(18-10-12-26(13-11-18)23(29)30)27(16)14-9-17-5-7-19(25)8-6-17/h5-8,15,18H,9-14H2,1-4H3,(H,29,30)
InChIKeyZEHLNOPNDHWRKD-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.99
Rot. Bonds5

About 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid

4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid (PubChem CID 90899676) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid
PubChem CID90899676
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)cc(C2CCN(C(=O)O)CC2)n1CCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O4/c1-16-20(22(28)31-24(2,3)4)15-21(18-10-12-26(13-11-18)23(29)30)27(16)14-9-17-5-7-19(25)8-6-17/h5-8,15,18H,9-14H2,1-4H3,(H,29,30)
InChIKeyZEHLNOPNDHWRKD-UHFFFAOYSA-N
XLogP4.99
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid (CID 90899676) is 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)cc(C2CCN(C(=O)O)CC2)n1CCc1ccc(F)cc1.
What is the InChIKey of 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ZEHLNOPNDHWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-16-20(22(28)31-24(2,3)4)15-21(18-10-12-26(13-11-18)23(29)30)27(16)14-9-17-5-7-19(25)8-6-17/h5-8,15,18H,9-14H2,1-4H3,(H,29,30).
What are the key properties of 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid?
4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 430.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90899676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).