dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C21H29NO5 — CID 7052983

IUPACdibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCCC)[C@H]1c1ccco1
InChIInChI=1S/C21H29NO5/c1-5-7-11-26-20(23)17-14(3)22-15(4)18(21(24)27-12-8-6-2)19(17)16-10-9-13-25-16/h9-10,13,17,19H,5-8,11-12H2,1-4H3/t17?,19-/m1/s1
InChIKeyUWMQIUBXUBQSSY-WHCXFUJUSA-N
MW375.47 g/mol
LogP4.41
Rot. Bonds9

About dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7052983) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7052983
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namedibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCCC)[C@H]1c1ccco1
InChIInChI=1S/C21H29NO5/c1-5-7-11-26-20(23)17-14(3)22-15(4)18(21(24)27-12-8-6-2)19(17)16-10-9-13-25-16/h9-10,13,17,19H,5-8,11-12H2,1-4H3/t17?,19-/m1/s1
InChIKeyUWMQIUBXUBQSSY-WHCXFUJUSA-N
XLogP4.41
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 7052983) is dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCCC)[C@H]1c1ccco1.
What is the InChIKey of dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UWMQIUBXUBQSSY-WHCXFUJUSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-7-11-26-20(23)17-14(3)22-15(4)18(21(24)27-12-8-6-2)19(17)16-10-9-13-25-16/h9-10,13,17,19H,5-8,11-12H2,1-4H3/t17?,19-/m1/s1.
What are the key properties of dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4R)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7052983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).