(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid

C24H29NO2 — CID 15355217

IUPAC(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C
InChIInChI=1S/C24H29NO2/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyQWORJCLBNJDDNK-HXUWFJFHSA-N
MW363.50 g/mol
LogP4.92
Rot. Bonds6

About (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 15355217) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID15355217
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C
InChIInChI=1S/C24H29NO2/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyQWORJCLBNJDDNK-HXUWFJFHSA-N
XLogP4.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid (CID 15355217) is (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid is Cc1ccccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.
What is the InChIKey of (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is QWORJCLBNJDDNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29NO2/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 15355217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).