2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid

C23H24FNO7 — CID 10928399

IUPAC2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO7/c24-18-8-6-16(7-9-18)20-10-11-25(23(29)32-19-4-2-1-3-5-19)12-17(20)13-31-22(28)15-30-14-21(26)27/h1-9,17,20H,10-15H2,(H,26,27)/t17-,20-/m0/s1
InChIKeyCIPWNQKPNLYUDR-PXNSSMCTSA-N
MW445.44 g/mol
LogP3.07
Rot. Bonds8

About 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid

2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid (PubChem CID 10928399) has the molecular formula C23H24FNO7 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
PubChem CID10928399
Molecular FormulaC23H24FNO7
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO7/c24-18-8-6-16(7-9-18)20-10-11-25(23(29)32-19-4-2-1-3-5-19)12-17(20)13-31-22(28)15-30-14-21(26)27/h1-9,17,20H,10-15H2,(H,26,27)/t17-,20-/m0/s1
InChIKeyCIPWNQKPNLYUDR-PXNSSMCTSA-N
XLogP3.07
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid (CID 10928399) is 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid?
The InChIKey is CIPWNQKPNLYUDR-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H24FNO7/c24-18-8-6-16(7-9-18)20-10-11-25(23(29)32-19-4-2-1-3-5-19)12-17(20)13-31-22(28)15-30-14-21(26)27/h1-9,17,20H,10-15H2,(H,26,27)/t17-,20-/m0/s1.
What are the key properties of 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid?
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 10928399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).