(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid

C16H23NO2 — CID 124683616

IUPAC(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
SMILESCC[C@@H]1CN([C@@H](C)C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-13-11-17(12(2)16(18)19)10-9-15(13)14-7-5-4-6-8-14/h4-8,12-13,15H,3,9-11H2,1-2H3,(H,18,19)/t12-,13+,15-/m0/s1
InChIKeySPDSXJSANDXCLR-GUTXKFCHSA-N
MW261.37 g/mol
LogP2.98
Rot. Bonds4

About (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid

(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid (PubChem CID 124683616) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
PubChem CID124683616
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
SMILESCC[C@@H]1CN([C@@H](C)C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-13-11-17(12(2)16(18)19)10-9-15(13)14-7-5-4-6-8-14/h4-8,12-13,15H,3,9-11H2,1-2H3,(H,18,19)/t12-,13+,15-/m0/s1
InChIKeySPDSXJSANDXCLR-GUTXKFCHSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid (CID 124683616) is (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid is CC[C@@H]1CN([C@@H](C)C(=O)O)CC[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid?
The InChIKey is SPDSXJSANDXCLR-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-13-11-17(12(2)16(18)19)10-9-15(13)14-7-5-4-6-8-14/h4-8,12-13,15H,3,9-11H2,1-2H3,(H,18,19)/t12-,13+,15-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid?
(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 124683616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).