methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate

C21H15F3N2O5 — CID 122218543

IUPACmethyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)N2c3ccccc3C=C[C@H]2O[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15F3N2O5/c1-30-20(27)17-18(13-6-4-7-14(11-13)26(28)29)31-16-10-9-12-5-2-3-8-15(12)25(16)19(17)21(22,23)24/h2-11,16,18H,1H3/t16-,18+/m1/s1
InChIKeyHKEFQCZZSPTRCO-AEFFLSMTSA-N
MW432.35 g/mol
LogP4.51
Rot. Bonds3

About methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate

methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate (PubChem CID 122218543) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate
PubChem CID122218543
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Namemethyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)N2c3ccccc3C=C[C@H]2O[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15F3N2O5/c1-30-20(27)17-18(13-6-4-7-14(11-13)26(28)29)31-16-10-9-12-5-2-3-8-15(12)25(16)19(17)21(22,23)24/h2-11,16,18H,1H3/t16-,18+/m1/s1
InChIKeyHKEFQCZZSPTRCO-AEFFLSMTSA-N
XLogP4.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate?
The IUPAC name of methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate (CID 122218543) is methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate?
The canonical SMILES for methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate is COC(=O)C1=C(C(F)(F)F)N2c3ccccc3C=C[C@H]2O[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate?
The InChIKey is HKEFQCZZSPTRCO-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c1-30-20(27)17-18(13-6-4-7-14(11-13)26(28)29)31-16-10-9-12-5-2-3-8-15(12)25(16)19(17)21(22,23)24/h2-11,16,18H,1H3/t16-,18+/m1/s1.
What are the key properties of methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate?
methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate has a molecular weight of 432.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate is sourced from PubChem (CID 122218543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).