(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine

C16H25NO — CID 142953909

IUPAC(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C16H25NO/c1-12-10-17(16(2,3)4)11-15(12)13-6-8-14(18-5)9-7-13/h6-9,12,15H,10-11H2,1-5H3/t12-,15-/m1/s1
InChIKeyOCUWIHZIBJMLCB-IUODEOHRSA-N
MW247.38 g/mol
LogP3.53
Rot. Bonds2

About (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine

(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine (PubChem CID 142953909) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine
PubChem CID142953909
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C16H25NO/c1-12-10-17(16(2,3)4)11-15(12)13-6-8-14(18-5)9-7-13/h6-9,12,15H,10-11H2,1-5H3/t12-,15-/m1/s1
InChIKeyOCUWIHZIBJMLCB-IUODEOHRSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
1-tert-butyl-4-(4-methoxyphenyl)piperidine
CID 58245809
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(4S)-3-(4-methoxyphenyl)-4-methylpyrrolidine
CID 58606780
(2R,3R,4R,5R)-1-hydroxy-2-(4-methoxyphenyl)-5-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 11428095
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
2-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
CID 115030238
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine?
The IUPAC name of (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine (CID 142953909) is (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine.
What is the SMILES notation for (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine?
The canonical SMILES for (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C)cc1.
What is the InChIKey of (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine?
The InChIKey is OCUWIHZIBJMLCB-IUODEOHRSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-10-17(16(2,3)4)11-15(12)13-6-8-14(18-5)9-7-13/h6-9,12,15H,10-11H2,1-5H3/t12-,15-/m1/s1.
What are the key properties of (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine?
(3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-3-(4-methoxyphenyl)-4-methylpyrrolidine is sourced from PubChem (CID 142953909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).