(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid

C21H21NO2 — CID 126480110

IUPAC(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid
SMILESC[C@H]1CCC(C(=O)O)N[C@@H]1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO2/c1-15-7-14-19(21(23)24)22-20(15)18-12-10-17(11-13-18)9-8-16-5-3-2-4-6-16/h2-6,10-13,15,19-20,22H,7,14H2,1H3,(H,23,24)/t15-,19?,20-/m0/s1
InChIKeyXPGOTJAHXXNWDA-VBSNWNEZSA-N
MW319.40 g/mol
LogP3.60
Rot. Bonds2

About (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid

(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid (PubChem CID 126480110) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid
PubChem CID126480110
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid
SMILESC[C@H]1CCC(C(=O)O)N[C@@H]1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO2/c1-15-7-14-19(21(23)24)22-20(15)18-12-10-17(11-13-18)9-8-16-5-3-2-4-6-16/h2-6,10-13,15,19-20,22H,7,14H2,1H3,(H,23,24)/t15-,19?,20-/m0/s1
InChIKeyXPGOTJAHXXNWDA-VBSNWNEZSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid?
The IUPAC name of (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid (CID 126480110) is (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid is C[C@H]1CCC(C(=O)O)N[C@@H]1c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid?
The InChIKey is XPGOTJAHXXNWDA-VBSNWNEZSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15-7-14-19(21(23)24)22-20(15)18-12-10-17(11-13-18)9-8-16-5-3-2-4-6-16/h2-6,10-13,15,19-20,22H,7,14H2,1H3,(H,23,24)/t15-,19?,20-/m0/s1.
What are the key properties of (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid?
(5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-methyl-6-[4-(2-phenylethynyl)phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 126480110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).