benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H16N2O3 — CID 46201378

IUPACbenzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cn1
InChIInChI=1S/C17H16N2O3/c1-12-7-8-14(9-18-12)16-19-15(11-21-16)17(20)22-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyFLVRSSWSIIXKEU-HNNXBMFYSA-N
MW296.33 g/mol
LogP2.28
Rot. Bonds4

About benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201378) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201378
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namebenzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cn1
InChIInChI=1S/C17H16N2O3/c1-12-7-8-14(9-18-12)16-19-15(11-21-16)17(20)22-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyFLVRSSWSIIXKEU-HNNXBMFYSA-N
XLogP2.28
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201378) is benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is Cc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cn1.
What is the InChIKey of benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is FLVRSSWSIIXKEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-7-8-14(9-18-12)16-19-15(11-21-16)17(20)22-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).