tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate

C16H21Cl2NO2 — CID 115537654

IUPACtert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-9-12(17)6-7-13(11)18/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1
InChIKeyLZZFDAXELQOZIU-CQSZACIVSA-N
MW330.25 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115537654) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID115537654
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Nametert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-9-12(17)6-7-13(11)18/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1
InChIKeyLZZFDAXELQOZIU-CQSZACIVSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-[2-(5-chloro-2-iodophenoxy)ethyl]pyrrolidine-2-carboxylate
CID 69007999
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl (2R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 80709145
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
tert-butyl (2R)-1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 115537650
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
tert-butyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetate
CID 46406204
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate (CID 115537654) is tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is LZZFDAXELQOZIU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)14-5-4-8-19(14)10-11-9-12(17)6-7-13(11)18/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 330.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).