tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride

C32H42Cl5N2O6P — CID 158666162

IUPACtert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H22ClNO3.C16H20ClNO2.Cl3OP/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-5(2,3)4/h4-7,20H,8-11H2,1-3H3;4-8H,9-11H2,1-3H3;
InChIKeyIDJMLVFIYSFPTA-UHFFFAOYSA-N
MW758.93 g/mol
LogP10.73
Rot. Bonds2

About tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride

tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride (PubChem CID 158666162) has the molecular formula C32H42Cl5N2O6P and a molecular weight of 758.93 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride
PubChem CID158666162
Molecular FormulaC32H42Cl5N2O6P
Molecular Weight758.93 g/mol
Exact Mass756.12
IUPAC Nametert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H22ClNO3.C16H20ClNO2.Cl3OP/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-5(2,3)4/h4-7,20H,8-11H2,1-3H3;4-8H,9-11H2,1-3H3;
InChIKeyIDJMLVFIYSFPTA-UHFFFAOYSA-N
XLogP10.73
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58451049
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride (CID 158666162) is tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride is CC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.O=P(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride?
The InChIKey is IDJMLVFIYSFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.C16H20ClNO2.Cl3OP/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-5(2,3)4/h4-7,20H,8-11H2,1-3H3;4-8H,9-11H2,1-3H3;.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride?
tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride has a molecular weight of 758.93 g/mol, XLogP of 10.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 158666162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).