methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate

C20H21N3O3 — CID 166559115

IUPACmethyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1
InChIInChI=1S/C20H21N3O3/c1-25-20(24)16-12-23(13-16)11-14-5-7-15(8-6-14)18-10-19(26-22-18)17-4-2-3-9-21-17/h2-9,16,19H,10-13H2,1H3
InChIKeyMWUKKCYKRLZBDN-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.55
Rot. Bonds5

About methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate

methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate (PubChem CID 166559115) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate
PubChem CID166559115
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1
InChIInChI=1S/C20H21N3O3/c1-25-20(24)16-12-23(13-16)11-14-5-7-15(8-6-14)18-10-19(26-22-18)17-4-2-3-9-21-17/h2-9,16,19H,10-13H2,1H3
InChIKeyMWUKKCYKRLZBDN-UHFFFAOYSA-N
XLogP2.55
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate (CID 166559115) is methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1.
What is the InChIKey of methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is MWUKKCYKRLZBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-20(24)16-12-23(13-16)11-14-5-7-15(8-6-14)18-10-19(26-22-18)17-4-2-3-9-21-17/h2-9,16,19H,10-13H2,1H3.
What are the key properties of methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 166559115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).