(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C27H26N2O3 — CID 129137982

IUPAC(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)ccc2o1
InChIInChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-16-19(13-14-25(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
InChIKeyNKKKZVPYXOVVKY-DEOSSOPVSA-N
MW426.52 g/mol
LogP5.91
Rot. Bonds5

About (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137982) 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-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137982
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)ccc2o1
InChIInChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-16-19(13-14-25(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
InChIKeyNKKKZVPYXOVVKY-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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Related Compounds

1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146475552
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137
1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
CID 146311646
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129
2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968142
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
(2S)-1-[[2-(2-methyl-3-phenylphenyl)imidazo[1,2-b]pyridazin-6-yl]methyl]piperidine-2-carboxylic acid
CID 129019472
1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146311876
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137982) is (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)ccc2o1.
What is the InChIKey of (2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is NKKKZVPYXOVVKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-22(18)26-28-23-16-19(13-14-25(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-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-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-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).