4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid

C22H26FNO5 — CID 155162920

IUPAC4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
SMILESCOc1cc([C@@](O)(c2ccccc2)C2CCN(C(=O)O)CC2)ccc1OCCF
InChIInChI=1S/C22H26FNO5/c1-28-20-15-18(7-8-19(20)29-14-11-23)22(27,16-5-3-2-4-6-16)17-9-12-24(13-10-17)21(25)26/h2-8,15,17,27H,9-14H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeySINHHJDDHNRNOG-JOCHJYFZSA-N
MW403.45 g/mol
LogP3.67
Rot. Bonds7

About 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid

4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid (PubChem CID 155162920) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
PubChem CID155162920
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
SMILESCOc1cc([C@@](O)(c2ccccc2)C2CCN(C(=O)O)CC2)ccc1OCCF
InChIInChI=1S/C22H26FNO5/c1-28-20-15-18(7-8-19(20)29-14-11-23)22(27,16-5-3-2-4-6-16)17-9-12-24(13-10-17)21(25)26/h2-8,15,17,27H,9-14H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeySINHHJDDHNRNOG-JOCHJYFZSA-N
XLogP3.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid (CID 155162920) is 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid is COc1cc([C@@](O)(c2ccccc2)C2CCN(C(=O)O)CC2)ccc1OCCF.
What is the InChIKey of 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid?
The InChIKey is SINHHJDDHNRNOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-28-20-15-18(7-8-19(20)29-14-11-23)22(27,16-5-3-2-4-6-16)17-9-12-24(13-10-17)21(25)26/h2-8,15,17,27H,9-14H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid?
4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155162920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).