(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

C17H26ClNO — CID 15503449

IUPAC(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2C[C@@H](C(C)(C)C)C[C@@H]2CCl)cc1
InChIInChI=1S/C17H26ClNO/c1-17(2,3)14-9-15(10-18)19(12-14)11-13-5-7-16(20-4)8-6-13/h5-8,14-15H,9-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyIPPYYHKUEXWJHU-LSDHHAIUSA-N
MW295.85 g/mol
LogP4.17
Rot. Bonds4

About (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 15503449) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
PubChem CID15503449
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2C[C@@H](C(C)(C)C)C[C@@H]2CCl)cc1
InChIInChI=1S/C17H26ClNO/c1-17(2,3)14-9-15(10-18)19(12-14)11-13-5-7-16(20-4)8-6-13/h5-8,14-15H,9-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyIPPYYHKUEXWJHU-LSDHHAIUSA-N
XLogP4.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840
[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
CID 11458975
1-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-4-methoxybenzene
CID 63520591
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 62580916
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
5-ethyl-1-[(4-methoxyphenyl)methyl]-2-propylpiperazine
CID 64842896
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
1-(4-tert-butylcyclohexyl)-2-(4-methoxyphenyl)ethanamine
CID 63528924

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (CID 15503449) is (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2C[C@@H](C(C)(C)C)C[C@@H]2CCl)cc1.
What is the InChIKey of (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is IPPYYHKUEXWJHU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-17(2,3)14-9-15(10-18)19(12-14)11-13-5-7-16(20-4)8-6-13/h5-8,14-15H,9-12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 295.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 15503449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).