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

C16H20FNO3 — CID 11912373

IUPAC2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C16H20FNO3/c1-2-11-10-18(8-7-13(11)9-15(19)20)16(21)12-3-5-14(17)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyVZVVFPLACJCCPL-AAEUAGOBSA-N
MW293.34 g/mol
LogP2.79
Rot. Bonds4

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

2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 11912373) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID11912373
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C16H20FNO3/c1-2-11-10-18(8-7-13(11)9-15(19)20)16(21)12-3-5-14(17)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyVZVVFPLACJCCPL-AAEUAGOBSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 11912373) is 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is VZVVFPLACJCCPL-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-11-10-18(8-7-13(11)9-15(19)20)16(21)12-3-5-14(17)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 293.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 11912373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).