(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine

C14H21NO2 — CID 129407376

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
SMILESCOc1ccc([C@@H]2CNCC2(C)C)cc1OC
InChIInChI=1S/C14H21NO2/c1-14(2)9-15-8-11(14)10-5-6-12(16-3)13(7-10)17-4/h5-7,11,15H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyKICKUSIXAKBFLG-NSHDSACASA-N
MW235.33 g/mol
LogP2.42
Rot. Bonds3

About (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine

(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine (PubChem CID 129407376) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
PubChem CID129407376
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
SMILESCOc1ccc([C@@H]2CNCC2(C)C)cc1OC
InChIInChI=1S/C14H21NO2/c1-14(2)9-15-8-11(14)10-5-6-12(16-3)13(7-10)17-4/h5-7,11,15H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyKICKUSIXAKBFLG-NSHDSACASA-N
XLogP2.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
(4R)-4-(2-methoxyphenyl)-3,3-dimethylpyrrolidine
CID 129411572
(1R)-1-[(3R)-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-3-yl]ethanol
CID 69415318
(1R)-1-[(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 69414823
(1R)-1-[(3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 141044567
1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidin-3-yl]ethanol
CID 59960731
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
[4-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 82621037
3,3-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 121207524
6-(3,4-dimethoxyphenyl)-3-azabicyclo[3.2.0]heptane
CID 19963625
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine (CID 129407376) is (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine is COc1ccc([C@@H]2CNCC2(C)C)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine?
The InChIKey is KICKUSIXAKBFLG-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2)9-15-8-11(14)10-5-6-12(16-3)13(7-10)17-4/h5-7,11,15H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine?
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine has a molecular weight of 235.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine is sourced from PubChem (CID 129407376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).