1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate

C22H29ClFNO4 — CID 150351608

IUPAC1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCC(C)(C)COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H29ClFNO4/c1-21(2,3)13-28-19(26)16-12-25(20(27)29-22(4,5)6)10-9-15(16)14-7-8-18(24)17(23)11-14/h7-9,11,16H,10,12-13H2,1-6H3/t16-/m0/s1
InChIKeyGTVREOKOIKOUMU-INIZCTEOSA-N
MW425.93 g/mol
LogP5.32
Rot. Bonds3

About 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate (PubChem CID 150351608) has the molecular formula C22H29ClFNO4 and a molecular weight of 425.93 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
PubChem CID150351608
Molecular FormulaC22H29ClFNO4
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC Name1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCC(C)(C)COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H29ClFNO4/c1-21(2,3)13-28-19(26)16-12-25(20(27)29-22(4,5)6)10-9-15(16)14-7-8-18(24)17(23)11-14/h7-9,11,16H,10,12-13H2,1-6H3/t16-/m0/s1
InChIKeyGTVREOKOIKOUMU-INIZCTEOSA-N
XLogP5.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.93
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate (CID 150351608) is 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate is CC(C)(C)COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The InChIKey is GTVREOKOIKOUMU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29ClFNO4/c1-21(2,3)13-28-19(26)16-12-25(20(27)29-22(4,5)6)10-9-15(16)14-7-8-18(24)17(23)11-14/h7-9,11,16H,10,12-13H2,1-6H3/t16-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate has a molecular weight of 425.93 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(2,2-dimethylpropyl) (3R)-4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 150351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).