2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

C20H27FN2O4 — CID 25312977

IUPAC2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-18-3-1-15(2-4-18)20(26)23-8-6-16(13-19(24)25)17(14-23)5-7-22-9-11-27-12-10-22/h1-4,16-17H,5-14H2,(H,24,25)/t16-,17-/m0/s1
InChIKeyDYBHWMZEXVELDI-IRXDYDNUSA-N
MW378.44 g/mol
LogP2.10
Rot. Bonds6

About 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 25312977) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
PubChem CID25312977
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-18-3-1-15(2-4-18)20(26)23-8-6-16(13-19(24)25)17(14-23)5-7-22-9-11-27-12-10-22/h1-4,16-17H,5-14H2,(H,24,25)/t16-,17-/m0/s1
InChIKeyDYBHWMZEXVELDI-IRXDYDNUSA-N
XLogP2.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (CID 25312977) is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCOCC1.
What is the InChIKey of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is DYBHWMZEXVELDI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27FN2O4/c21-18-3-1-15(2-4-18)20(26)23-8-6-16(13-19(24)25)17(14-23)5-7-22-9-11-27-12-10-22/h1-4,16-17H,5-14H2,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 378.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).