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

C21H24ClNO5 — CID 86338878

IUPAC3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-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]1c1ccccc1Cl
InChIInChI=1S/C21H24ClNO5/c1-12-17(20(24)26-3)19(15-8-4-5-9-16(15)22)18(13(2)23-12)21(25)28-11-14-7-6-10-27-14/h4-5,8-9,14,19,23H,6-7,10-11H2,1-3H3/t14-,19+/m0/s1
InChIKeyPFJGUNUABSTXNC-IFXJQAMLSA-N
MW405.88 g/mol
LogP3.47
Rot. Bonds5

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

3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 86338878) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID86338878
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-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]1c1ccccc1Cl
InChIInChI=1S/C21H24ClNO5/c1-12-17(20(24)26-3)19(15-8-4-5-9-16(15)22)18(13(2)23-12)21(25)28-11-14-7-6-10-27-14/h4-5,8-9,14,19,23H,6-7,10-11H2,1-3H3/t14-,19+/m0/s1
InChIKeyPFJGUNUABSTXNC-IFXJQAMLSA-N
XLogP3.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(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
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443722
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7080923
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 19816797
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855172
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-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] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-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]1c1ccccc1Cl.
What is the InChIKey of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PFJGUNUABSTXNC-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-12-17(20(24)26-3)19(15-8-4-5-9-16(15)22)18(13(2)23-12)21(25)28-11-14-7-6-10-27-14/h4-5,8-9,14,19,23H,6-7,10-11H2,1-3H3/t14-,19+/m0/s1.
What are the key properties of 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 405.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 86338878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).