methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate

C19H16N2O5 — CID 139093669

IUPACmethyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(22)15-11-20-16-4-2-3-5-17(16)26-18(20)10-14(15)12-6-8-13(9-7-12)21(23)24/h2-9,11,14,18H,10H2,1H3/t14-,18+/m0/s1
InChIKeyVINHFWRYZIZJBR-KBXCAEBGSA-N
MW352.35 g/mol
LogP3.36
Rot. Bonds3

About methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate

methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate (PubChem CID 139093669) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate
PubChem CID139093669
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate
SMILESCOC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(22)15-11-20-16-4-2-3-5-17(16)26-18(20)10-14(15)12-6-8-13(9-7-12)21(23)24/h2-9,11,14,18H,10H2,1H3/t14-,18+/m0/s1
InChIKeyVINHFWRYZIZJBR-KBXCAEBGSA-N
XLogP3.36
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.36
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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Related Compounds

1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one
CID 132577168
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 53391772
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
CID 53343310
5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 10830389
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The IUPAC name of methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate (CID 139093669) is methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The canonical SMILES for methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate is COC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
The InChIKey is VINHFWRYZIZJBR-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-25-19(22)15-11-20-16-4-2-3-5-17(16)26-18(20)10-14(15)12-6-8-13(9-7-12)21(23)24/h2-9,11,14,18H,10H2,1H3/t14-,18+/m0/s1.
What are the key properties of methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate?
methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.36, 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-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 139093669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).