3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H26ClNO4 — CID 67787426

IUPAC3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCl)NC(C)=C(C(=O)OC)[C@@H]1C1CCCCC1
InChIInChI=1S/C18H26ClNO4/c1-4-24-18(22)16-13(10-19)20-11(2)14(17(21)23-3)15(16)12-8-6-5-7-9-12/h12,15,20H,4-10H2,1-3H3/t15-/m0/s1
InChIKeyROCWRFWIBAZODG-HNNXBMFYSA-N
MW355.86 g/mol
LogP3.29
Rot. Bonds5

About 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67787426) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67787426
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCl)NC(C)=C(C(=O)OC)[C@@H]1C1CCCCC1
InChIInChI=1S/C18H26ClNO4/c1-4-24-18(22)16-13(10-19)20-11(2)14(17(21)23-3)15(16)12-8-6-5-7-9-12/h12,15,20H,4-10H2,1-3H3/t15-/m0/s1
InChIKeyROCWRFWIBAZODG-HNNXBMFYSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67787426) is 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCl)NC(C)=C(C(=O)OC)[C@@H]1C1CCCCC1.
What is the InChIKey of 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ROCWRFWIBAZODG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-4-24-18(22)16-13(10-19)20-11(2)14(17(21)23-3)15(16)12-8-6-5-7-9-12/h12,15,20H,4-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 355.86 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67787426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).