(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid

C27H26N2O3 — CID 129137966

IUPAC(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2ccc(CN3CCCC[C@H]3C(=O)O)cc2o1
InChIInChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-14-13-19(16-25(23)32-26)17-29-15-6-5-12-24(29)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyFQXPNAAFCSYOKR-DEOSSOPVSA-N
MW426.52 g/mol
LogP5.91
Rot. Bonds5

About (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137966) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137966
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2ccc(CN3CCCC[C@H]3C(=O)O)cc2o1
InChIInChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-14-13-19(16-25(23)32-26)17-29-15-6-5-12-24(29)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyFQXPNAAFCSYOKR-DEOSSOPVSA-N
XLogP5.91
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid (CID 129137966) is (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CN3CCCC[C@H]3C(=O)O)cc2o1.
What is the InChIKey of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FQXPNAAFCSYOKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-14-13-19(16-25(23)32-26)17-29-15-6-5-12-24(29)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).