tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine

C39H42Cl4N2O4 — CID 167595754

IUPACtert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.Clc1ccc(OCc2cccc(C3CCNC3)c2)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO3.C17H17Cl2NO/c1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24;18-15-4-5-17(16(19)9-15)21-11-12-2-1-3-13(8-12)14-6-7-20-10-14/h4-8,11-12,17H,9-10,13-14H2,1-3H3;1-5,8-9,14,20H,6-7,10-11H2
InChIKeyJAUISJRZKUHZNG-UHFFFAOYSA-N
MW744.59 g/mol
LogP10.95
Rot. Bonds8

About tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine

tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine (PubChem CID 167595754) has the molecular formula C39H42Cl4N2O4 and a molecular weight of 744.59 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
PubChem CID167595754
Molecular FormulaC39H42Cl4N2O4
Molecular Weight744.59 g/mol
Exact Mass742.19
IUPAC Nametert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.Clc1ccc(OCc2cccc(C3CCNC3)c2)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO3.C17H17Cl2NO/c1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24;18-15-4-5-17(16(19)9-15)21-11-12-2-1-3-13(8-12)14-6-7-20-10-14/h4-8,11-12,17H,9-10,13-14H2,1-3H3;1-5,8-9,14,20H,6-7,10-11H2
InChIKeyJAUISJRZKUHZNG-UHFFFAOYSA-N
XLogP10.95
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.59
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 167646377
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
CID 175522499
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine?
The IUPAC name of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine (CID 167595754) is tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine.
What is the SMILES notation for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine?
The canonical SMILES for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine is CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.Clc1ccc(OCc2cccc(C3CCNC3)c2)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine?
The InChIKey is JAUISJRZKUHZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3.C17H17Cl2NO/c1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24;18-15-4-5-17(16(19)9-15)21-11-12-2-1-3-13(8-12)14-6-7-20-10-14/h4-8,11-12,17H,9-10,13-14H2,1-3H3;1-5,8-9,14,20H,6-7,10-11H2.
What are the key properties of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine?
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine has a molecular weight of 744.59 g/mol, XLogP of 10.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine is sourced from PubChem (CID 167595754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).