[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H24N2O6 — CID 1268600

IUPAC[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H24N2O6/c1-13-19(22(26)30-12-16-7-4-10-29-16)20(14-5-2-6-15(11-14)24(27)28)21-17(23-13)8-3-9-18(21)25/h2,5-6,11,16,20,23H,3-4,7-10,12H2,1H3/t16-,20-/m0/s1
InChIKeyNNGAAJKUIHBCSP-JXFKEZNVSA-N
MW412.44 g/mol
LogP3.28
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1268600) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1268600
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H24N2O6/c1-13-19(22(26)30-12-16-7-4-10-29-16)20(14-5-2-6-15(11-14)24(27)28)21-17(23-13)8-3-9-18(21)25/h2,5-6,11,16,20,23H,3-4,7-10,12H2,1H3/t16-,20-/m0/s1
InChIKeyNNGAAJKUIHBCSP-JXFKEZNVSA-N
XLogP3.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

oxolan-2-ylmethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864929
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1038044
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037155
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268596
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113338
[(2R)-oxolan-2-yl]methyl (4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037131
[(2R)-oxolan-2-yl]methyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359664
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043772

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1268600) is [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NNGAAJKUIHBCSP-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-19(22(26)30-12-16-7-4-10-29-16)20(14-5-2-6-15(11-14)24(27)28)21-17(23-13)8-3-9-18(21)25/h2,5-6,11,16,20,23H,3-4,7-10,12H2,1H3/t16-,20-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1268600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).