(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine

C16H24ClN — CID 15503448

IUPAC(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine
SMILESCC(C)(C)[C@H]1C[C@H](CCl)N(Cc2ccccc2)C1
InChIInChI=1S/C16H24ClN/c1-16(2,3)14-9-15(10-17)18(12-14)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyRLBWYBGXXOGWFX-LSDHHAIUSA-N
MW265.83 g/mol
LogP4.16
Rot. Bonds3

About (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine

(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine (PubChem CID 15503448) has the molecular formula C16H24ClN and a molecular weight of 265.83 g/mol. Its IUPAC name is (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine
PubChem CID15503448
Molecular FormulaC16H24ClN
Molecular Weight265.83 g/mol
Exact Mass265.16
IUPAC Name(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine
SMILESCC(C)(C)[C@H]1C[C@H](CCl)N(Cc2ccccc2)C1
InChIInChI=1S/C16H24ClN/c1-16(2,3)14-9-15(10-17)18(12-14)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyRLBWYBGXXOGWFX-LSDHHAIUSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 15503449
2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid
CID 135324489
2-[(5S)-1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]propan-2-amine
CID 142426134
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
CID 171735293
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
1-benzyl-2-tert-butyl-5-propan-2-ylpiperazine
CID 64839049
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
CID 11971663
(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 166403005
(2R)-1-benzyl-2-(ethylsulfanylmethyl)aziridine
CID 101363841

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine?
The IUPAC name of (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine (CID 15503448) is (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine.
What is the SMILES notation for (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine?
The canonical SMILES for (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine is CC(C)(C)[C@H]1C[C@H](CCl)N(Cc2ccccc2)C1.
What is the InChIKey of (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine?
The InChIKey is RLBWYBGXXOGWFX-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24ClN/c1-16(2,3)14-9-15(10-17)18(12-14)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine?
(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine has a molecular weight of 265.83 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine is sourced from PubChem (CID 15503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).