1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

C20H27NO3 — CID 95896346

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C20H27NO3/c1-16-7-5-6-10-18(16)24-20(19(22)23)11-13-21(14-12-20)15-17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyXUYKAZGVABDEJM-QGZVFWFLSA-N
MW329.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (PubChem CID 95896346) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
PubChem CID95896346
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C20H27NO3/c1-16-7-5-6-10-18(16)24-20(19(22)23)11-13-21(14-12-20)15-17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyXUYKAZGVABDEJM-QGZVFWFLSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (CID 95896346) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is Cc1ccccc1OC1(C(=O)O)CCN(C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The InChIKey is XUYKAZGVABDEJM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27NO3/c1-16-7-5-6-10-18(16)24-20(19(22)23)11-13-21(14-12-20)15-17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 95896346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).