[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

C27H23N3O3 — CID 175353107

IUPAC[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc2oc(-c3cccc(-c4ccccc4)c3C#N)nc2cc1COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C27H23N3O3/c1-17-13-25-24(14-19(17)16-32-27(31)23-11-6-12-29-23)30-26(33-25)21-10-5-9-20(22(21)15-28)18-7-3-2-4-8-18/h2-5,7-10,13-14,23,29H,6,11-12,16H2,1H3/t23-/m0/s1
InChIKeyALKNUUPSXUSJRA-QHCPKHFHSA-N
MW437.50 g/mol
LogP5.14
Rot. Bonds5

About [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175353107) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID175353107
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc2oc(-c3cccc(-c4ccccc4)c3C#N)nc2cc1COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C27H23N3O3/c1-17-13-25-24(14-19(17)16-32-27(31)23-11-6-12-29-23)30-26(33-25)21-10-5-9-20(22(21)15-28)18-7-3-2-4-8-18/h2-5,7-10,13-14,23,29H,6,11-12,16H2,1H3/t23-/m0/s1
InChIKeyALKNUUPSXUSJRA-QHCPKHFHSA-N
XLogP5.14
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175353107) is [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is Cc1cc2oc(-c3cccc(-c4ccccc4)c3C#N)nc2cc1COC(=O)[C@@H]1CCCN1.
What is the InChIKey of [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ALKNUUPSXUSJRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-17-13-25-24(14-19(17)16-32-27(31)23-11-6-12-29-23)30-26(33-25)21-10-5-9-20(22(21)15-28)18-7-3-2-4-8-18/h2-5,7-10,13-14,23,29H,6,11-12,16H2,1H3/t23-/m0/s1.
What are the key properties of [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175353107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).