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

C22H32N2O4 — CID 28959704

IUPAC2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C22H32N2O4/c25-21(17-28-20-7-3-1-4-8-20)24-14-10-18(15-22(26)27)19(16-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,18-19H,2,5-6,9-17H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyFGYDQEDTRRQOLP-OALUTQOASA-N
MW388.51 g/mol
LogP2.88
Rot. Bonds8

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

2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959704) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959704
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C22H32N2O4/c25-21(17-28-20-7-3-1-4-8-20)24-14-10-18(15-22(26)27)19(16-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,18-19H,2,5-6,9-17H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyFGYDQEDTRRQOLP-OALUTQOASA-N
XLogP2.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.88
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-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959704) is 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is FGYDQEDTRRQOLP-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N2O4/c25-21(17-28-20-7-3-1-4-8-20)24-14-10-18(15-22(26)27)19(16-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,18-19H,2,5-6,9-17H2,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).