[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate

C14H19NO3 — CID 70545504

IUPAC[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNC[C@H]1Oc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-12(6-10(9)2)18-14-8-15-7-13(14)17-11(3)16/h4-6,13-15H,7-8H2,1-3H3/t13-,14-/m1/s1
InChIKeyFZKFEDHKGAUVSD-ZIAGYGMSSA-N
MW249.31 g/mol
LogP1.59
Rot. Bonds3

About [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate

[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate (PubChem CID 70545504) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate
PubChem CID70545504
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNC[C@H]1Oc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-12(6-10(9)2)18-14-8-15-7-13(14)17-11(3)16/h4-6,13-15H,7-8H2,1-3H3/t13-,14-/m1/s1
InChIKeyFZKFEDHKGAUVSD-ZIAGYGMSSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)cyclobutan-1-ol
CID 164664143
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
(3R)-3-(3,4-dimethylphenoxy)piperidine
CID 26191417
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733
[(4S)-3-acetyloxypiperidin-4-yl] acetate
CID 66827277
3-(3,4-dimethylphenoxy)cyclobutan-1-one
CID 66366173
(3R,4R)-4-(3,4-dimethylphenoxy)-1-methylpiperidin-3-ol
CID 13186898
4-(4-iodophenoxy)pyrrolidin-3-ol
CID 63702649
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
CID 70454311
4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol
CID 63472729
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate (CID 70545504) is [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CNC[C@H]1Oc1ccc(C)c(C)c1.
What is the InChIKey of [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate?
The InChIKey is FZKFEDHKGAUVSD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-5-12(6-10(9)2)18-14-8-15-7-13(14)17-11(3)16/h4-6,13-15H,7-8H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate?
[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate has a molecular weight of 249.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 70545504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).