3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid

C33H44FN3O8 — CID 90818722

IUPAC3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)O)CCC1c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C33H44FN3O8/c1-22(38)35-14-11-24-5-8-25(34)19-29(24)42-17-18-43-30-21-36(31(39)40)16-13-28(30)23-6-9-26(10-7-23)44-27-12-15-37(20-27)32(41)45-33(2,3)4/h5-10,19,27-28,30H,11-18,20-21H2,1-4H3,(H,35,38)(H,39,40)/t27-,28?,30?/m0/s1
InChIKeyWHDLZJCEAMDZKJ-PNBLDXKVSA-N
MW629.73 g/mol
LogP4.82
Rot. Bonds11

About 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid

3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid (PubChem CID 90818722) has the molecular formula C33H44FN3O8 and a molecular weight of 629.73 g/mol. Its IUPAC name is 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid
PubChem CID90818722
Molecular FormulaC33H44FN3O8
Molecular Weight629.73 g/mol
Exact Mass629.31
IUPAC Name3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)O)CCC1c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C33H44FN3O8/c1-22(38)35-14-11-24-5-8-25(34)19-29(24)42-17-18-43-30-21-36(31(39)40)16-13-28(30)23-6-9-26(10-7-23)44-27-12-15-37(20-27)32(41)45-33(2,3)4/h5-10,19,27-28,30H,11-18,20-21H2,1-4H3,(H,35,38)(H,39,40)/t27-,28?,30?/m0/s1
InChIKeyWHDLZJCEAMDZKJ-PNBLDXKVSA-N
XLogP4.82
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid (CID 90818722) is 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid is CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)O)CCC1c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid?
The InChIKey is WHDLZJCEAMDZKJ-PNBLDXKVSA-N. The full InChI is InChI=1S/C33H44FN3O8/c1-22(38)35-14-11-24-5-8-25(34)19-29(24)42-17-18-43-30-21-36(31(39)40)16-13-28(30)23-6-9-26(10-7-23)44-27-12-15-37(20-27)32(41)45-33(2,3)4/h5-10,19,27-28,30H,11-18,20-21H2,1-4H3,(H,35,38)(H,39,40)/t27-,28?,30?/m0/s1.
What are the key properties of 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid?
3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid has a molecular weight of 629.73 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90818722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).