3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H23ClN2O7 — CID 983093

IUPAC3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN2O7/c1-11-17(20(25)29-3)19(13-6-7-15(22)16(9-13)24(27)28)18(12(2)23-11)21(26)31-10-14-5-4-8-30-14/h6-7,9,14,19,23H,4-5,8,10H2,1-3H3/t14-,19-/m0/s1
InChIKeyCXORZIXYLGMBKX-LIRRHRJNSA-N
MW450.88 g/mol
LogP3.38
Rot. Bonds6

About 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 983093) has the molecular formula C21H23ClN2O7 and a molecular weight of 450.88 g/mol. Its IUPAC name is 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID983093
Molecular FormulaC21H23ClN2O7
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN2O7/c1-11-17(20(25)29-3)19(13-6-7-15(22)16(9-13)24(27)28)18(12(2)23-11)21(26)31-10-14-5-4-8-30-14/h6-7,9,14,19,23H,4-5,8,10H2,1-3H3/t14-,19-/m0/s1
InChIKeyCXORZIXYLGMBKX-LIRRHRJNSA-N
XLogP3.38
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(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
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51706889
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27524400
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 983093) is 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CXORZIXYLGMBKX-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H23ClN2O7/c1-11-17(20(25)29-3)19(13-6-7-15(22)16(9-13)24(27)28)18(12(2)23-11)21(26)31-10-14-5-4-8-30-14/h6-7,9,14,19,23H,4-5,8,10H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 450.88 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 983093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).