(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid

C19H29NO3 — CID 59451751

IUPAC(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-13-23-18-10-8-16(9-11-18)14-20-12-6-7-17(15-20)19(21)22/h8-11,17H,2-7,12-15H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyTYANKTXDUHZICG-QGZVFWFLSA-N
MW319.45 g/mol
LogP3.94
Rot. Bonds9

About (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 59451751) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID59451751
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-13-23-18-10-8-16(9-11-18)14-20-12-6-7-17(15-20)19(21)22/h8-11,17H,2-7,12-15H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyTYANKTXDUHZICG-QGZVFWFLSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 59451751) is (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid is CCCCCCOc1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is TYANKTXDUHZICG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-3-4-5-13-23-18-10-8-16(9-11-18)14-20-12-6-7-17(15-20)19(21)22/h8-11,17H,2-7,12-15H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59451751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).