2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate

C22H32N2O3 — CID 28959706

IUPAC2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCCCC1
InChIInChI=1S/C22H32N2O3/c25-21(15-18-7-3-1-4-8-18)24-14-10-19(16-22(26)27)20(17-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,19-20H,2,5-6,9-17H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyBNHUETPBMYNXAG-PMACEKPBSA-N
MW372.51 g/mol
LogP0.29
Rot. Bonds7

About 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate

2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate (PubChem CID 28959706) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate
PubChem CID28959706
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCCCC1
InChIInChI=1S/C22H32N2O3/c25-21(15-18-7-3-1-4-8-18)24-14-10-19(16-22(26)27)20(17-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,19-20H,2,5-6,9-17H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyBNHUETPBMYNXAG-PMACEKPBSA-N
XLogP0.29
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate (CID 28959706) is 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate?
The InChIKey is BNHUETPBMYNXAG-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-21(15-18-7-3-1-4-8-18)24-14-10-19(16-22(26)27)20(17-24)9-13-23-11-5-2-6-12-23/h1,3-4,7-8,19-20H,2,5-6,9-17H2,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate?
2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate has a molecular weight of 372.51 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).