(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid

C24H29NO4 — CID 70228302

IUPAC(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(/C(=C/OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1
InChIInChI=1S/C24H29NO4/c1-18-7-3-4-11-22(18)23(19-8-5-10-21(15-19)28-2)17-29-14-13-25-12-6-9-20(16-25)24(26)27/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3,(H,26,27)/b23-17-/t20-/m1/s1
InChIKeyBSTRVAQRQCTWFC-AKWGVZKHSA-N
MW395.50 g/mol
LogP4.21
Rot. Bonds8

About (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 70228302) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID70228302
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(/C(=C/OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1
InChIInChI=1S/C24H29NO4/c1-18-7-3-4-11-22(18)23(19-8-5-10-21(15-19)28-2)17-29-14-13-25-12-6-9-20(16-25)24(26)27/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3,(H,26,27)/b23-17-/t20-/m1/s1
InChIKeyBSTRVAQRQCTWFC-AKWGVZKHSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 70228302) is (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid is COc1cccc(/C(=C/OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1.
What is the InChIKey of (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is BSTRVAQRQCTWFC-AKWGVZKHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-18-7-3-4-11-22(18)23(19-8-5-10-21(15-19)28-2)17-29-14-13-25-12-6-9-20(16-25)24(26)27/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3,(H,26,27)/b23-17-/t20-/m1/s1.
What are the key properties of (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70228302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).