(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C26H27NO3 — CID 162652409

IUPAC(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H27NO3/c28-26(29)25-11-4-5-16-27(25)18-20-12-14-24(15-13-20)30-19-21-7-6-10-23(17-21)22-8-2-1-3-9-22/h1-3,6-10,12-15,17,25H,4-5,11,16,18-19H2,(H,28,29)/t25-/m0/s1
InChIKeyMICMPWGQOFMGME-VWLOTQADSA-N
MW401.51 g/mol
LogP5.37
Rot. Bonds7

About (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162652409) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162652409
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H27NO3/c28-26(29)25-11-4-5-16-27(25)18-20-12-14-24(15-13-20)30-19-21-7-6-10-23(17-21)22-8-2-1-3-9-22/h1-3,6-10,12-15,17,25H,4-5,11,16,18-19H2,(H,28,29)/t25-/m0/s1
InChIKeyMICMPWGQOFMGME-VWLOTQADSA-N
XLogP5.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162652409) is (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is MICMPWGQOFMGME-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27NO3/c28-26(29)25-11-4-5-16-27(25)18-20-12-14-24(15-13-20)30-19-21-7-6-10-23(17-21)22-8-2-1-3-9-22/h1-3,6-10,12-15,17,25H,4-5,11,16,18-19H2,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162652409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).