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

C27H29NO3 — CID 162673906

IUPAC(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C27H29NO3/c1-20-23(10-7-11-25(20)22-8-3-2-4-9-22)19-31-24-15-13-21(14-16-24)18-28-17-6-5-12-26(28)27(29)30/h2-4,7-11,13-16,26H,5-6,12,17-19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyDITGSNOUXGPVNN-SANMLTNESA-N
MW415.53 g/mol
LogP5.68
Rot. Bonds7

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

(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162673906) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162673906
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C27H29NO3/c1-20-23(10-7-11-25(20)22-8-3-2-4-9-22)19-31-24-15-13-21(14-16-24)18-28-17-6-5-12-26(28)27(29)30/h2-4,7-11,13-16,26H,5-6,12,17-19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyDITGSNOUXGPVNN-SANMLTNESA-N
XLogP5.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162673906) is (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DITGSNOUXGPVNN-SANMLTNESA-N. The full InChI is InChI=1S/C27H29NO3/c1-20-23(10-7-11-25(20)22-8-3-2-4-9-22)19-31-24-15-13-21(14-16-24)18-28-17-6-5-12-26(28)27(29)30/h2-4,7-11,13-16,26H,5-6,12,17-19H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162673906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).