methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate

C21H21NO5 — CID 54752084

IUPACmethyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2c3ccccc3CO[C@H]2C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H21NO5/c1-25-15-9-7-13(8-10-15)16-11-18-22(20(23)19(16)21(24)26-2)17-6-4-3-5-14(17)12-27-18/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyRATOSMCHMJWVBT-NZSAHSFTSA-N
MW367.40 g/mol
LogP2.86
Rot. Bonds3

About methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate

methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate (PubChem CID 54752084) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate
PubChem CID54752084
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2c3ccccc3CO[C@H]2C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H21NO5/c1-25-15-9-7-13(8-10-15)16-11-18-22(20(23)19(16)21(24)26-2)17-6-4-3-5-14(17)12-27-18/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyRATOSMCHMJWVBT-NZSAHSFTSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate (CID 54752084) is methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate is COC(=O)[C@H]1C(=O)N2c3ccccc3CO[C@H]2C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate?
The InChIKey is RATOSMCHMJWVBT-NZSAHSFTSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-15-9-7-13(8-10-15)16-11-18-22(20(23)19(16)21(24)26-2)17-6-4-3-5-14(17)12-27-18/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+,19-/m1/s1.
What are the key properties of methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate?
methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4aS)-3-(4-methoxyphenyl)-1-oxo-3,4,4a,6-tetrahydro-2H-pyrido[1,2-a][3,1]benzoxazine-2-carboxylate is sourced from PubChem (CID 54752084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).