methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate

C20H18ClNO4 — CID 53375447

IUPACmethyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2c3cc(C)ccc3O[C@H]2C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-11-3-8-16-15(9-11)22-17(26-16)10-14(12-4-6-13(21)7-5-12)18(19(22)23)20(24)25-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeySDIIOZJQPBBMDD-FHLIZLRMSA-N
MW371.82 g/mol
LogP3.68
Rot. Bonds2

About methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate

methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate (PubChem CID 53375447) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate
PubChem CID53375447
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Namemethyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2c3cc(C)ccc3O[C@H]2C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-11-3-8-16-15(9-11)22-17(26-16)10-14(12-4-6-13(21)7-5-12)18(19(22)23)20(24)25-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeySDIIOZJQPBBMDD-FHLIZLRMSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The IUPAC name of methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate (CID 53375447) is methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate is COC(=O)[C@H]1C(=O)N2c3cc(C)ccc3O[C@H]2C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The InChIKey is SDIIOZJQPBBMDD-FHLIZLRMSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-11-3-8-16-15(9-11)22-17(26-16)10-14(12-4-6-13(21)7-5-12)18(19(22)23)20(24)25-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m1/s1.
What are the key properties of methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 53375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).