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

C22H25Cl2NO3 — CID 166496992

IUPACtert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cccc(COc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C22H25Cl2NO3/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/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyVZIKIOCPQZCUOA-QGZVFWFLSA-N
MW422.35 g/mol
LogP6.30
Rot. Bonds4

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

tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 166496992) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID166496992
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Nametert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cccc(COc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C22H25Cl2NO3/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/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyVZIKIOCPQZCUOA-QGZVFWFLSA-N
XLogP6.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
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-[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-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496970

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (CID 166496992) is tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is VZIKIOCPQZCUOA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/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/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 422.35 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166496992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).