2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid

C17H21F2NO3 — CID 164629858

IUPAC2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C(=O)CCCc2cc(F)ccc2F)C1
InChIInChI=1S/C17H21F2NO3/c18-14-6-7-15(19)13(10-14)4-1-5-16(21)20-8-2-3-12(11-20)9-17(22)23/h6-7,10,12H,1-5,8-9,11H2,(H,22,23)/t12-/m1/s1
InChIKeyKDXFQJRDYLADNG-GFCCVEGCSA-N
MW325.35 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid (PubChem CID 164629858) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid
PubChem CID164629858
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C(=O)CCCc2cc(F)ccc2F)C1
InChIInChI=1S/C17H21F2NO3/c18-14-6-7-15(19)13(10-14)4-1-5-16(21)20-8-2-3-12(11-20)9-17(22)23/h6-7,10,12H,1-5,8-9,11H2,(H,22,23)/t12-/m1/s1
InChIKeyKDXFQJRDYLADNG-GFCCVEGCSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid (CID 164629858) is 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C(=O)CCCc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid?
The InChIKey is KDXFQJRDYLADNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F2NO3/c18-14-6-7-15(19)13(10-14)4-1-5-16(21)20-8-2-3-12(11-20)9-17(22)23/h6-7,10,12H,1-5,8-9,11H2,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid has a molecular weight of 325.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 164629858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).