(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C28H25N3O3 — CID 129137931

IUPAC(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12
InChIInChI=1S/C28H25N3O3/c1-18-14-19(17-31-13-6-5-12-25(31)28(32)33)15-24-26(18)34-27(30-24)22-11-7-10-21(23(22)16-29)20-8-3-2-4-9-20/h2-4,7-11,14-15,25H,5-6,12-13,17H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyASLOXZSRPQODHA-VWLOTQADSA-N
MW451.53 g/mol
LogP5.78
Rot. Bonds5

About (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137931) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137931
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12
InChIInChI=1S/C28H25N3O3/c1-18-14-19(17-31-13-6-5-12-25(31)28(32)33)15-24-26(18)34-27(30-24)22-11-7-10-21(23(22)16-29)20-8-3-2-4-9-20/h2-4,7-11,14-15,25H,5-6,12-13,17H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyASLOXZSRPQODHA-VWLOTQADSA-N
XLogP5.78
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137931) is (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12.
What is the InChIKey of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ASLOXZSRPQODHA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-18-14-19(17-31-13-6-5-12-25(31)28(32)33)15-24-26(18)34-27(30-24)22-11-7-10-21(23(22)16-29)20-8-3-2-4-9-20/h2-4,7-11,14-15,25H,5-6,12-13,17H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).