benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

C16H14N2O3 — CID 46201288

IUPACbenzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccncc2)=N1
InChIInChI=1S/C16H14N2O3/c19-16(21-10-12-4-2-1-3-5-12)14-11-20-15(18-14)13-6-8-17-9-7-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeySNYUIGFKVZLSLH-AWEZNQCLSA-N
MW282.30 g/mol
LogP1.97
Rot. Bonds4

About benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201288) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201288
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namebenzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccncc2)=N1
InChIInChI=1S/C16H14N2O3/c19-16(21-10-12-4-2-1-3-5-12)14-11-20-15(18-14)13-6-8-17-9-7-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeySNYUIGFKVZLSLH-AWEZNQCLSA-N
XLogP1.97
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201288) is benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2ccncc2)=N1.
What is the InChIKey of benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SNYUIGFKVZLSLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-16(21-10-12-4-2-1-3-5-12)14-11-20-15(18-14)13-6-8-17-9-7-13/h1-9,14H,10-11H2/t14-/m0/s1.
What are the key properties of benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-pyridin-4-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).