ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate

C19H18N2O5 — CID 156640518

IUPACethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3ccc(O[C@H]4CCOC4)cc3o2)ccn1
InChIInChI=1S/C19H18N2O5/c1-2-24-19(22)16-9-12(5-7-20-16)18-21-15-4-3-13(10-17(15)26-18)25-14-6-8-23-11-14/h3-5,7,9-10,14H,2,6,8,11H2,1H3/t14-/m0/s1
InChIKeyMZEKEUZSFIRKIG-AWEZNQCLSA-N
MW354.36 g/mol
LogP3.23
Rot. Bonds5

About ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate

ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate (PubChem CID 156640518) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate
PubChem CID156640518
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Nameethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3ccc(O[C@H]4CCOC4)cc3o2)ccn1
InChIInChI=1S/C19H18N2O5/c1-2-24-19(22)16-9-12(5-7-20-16)18-21-15-4-3-13(10-17(15)26-18)25-14-6-8-23-11-14/h3-5,7,9-10,14H,2,6,8,11H2,1H3/t14-/m0/s1
InChIKeyMZEKEUZSFIRKIG-AWEZNQCLSA-N
XLogP3.23
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate (CID 156640518) is ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate is CCOC(=O)c1cc(-c2nc3ccc(O[C@H]4CCOC4)cc3o2)ccn1.
What is the InChIKey of ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate?
The InChIKey is MZEKEUZSFIRKIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-24-19(22)16-9-12(5-7-20-16)18-21-15-4-3-13(10-17(15)26-18)25-14-6-8-23-11-14/h3-5,7,9-10,14H,2,6,8,11H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate?
ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 156640518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).