[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate

C15H21NO2 — CID 97299990

IUPAC[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-4-14(17)18-15(11-16(3)10-12(15)2)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyZYPZDVCEBCVJGX-WFASDCNBSA-N
MW247.34 g/mol
LogP2.42
Rot. Bonds3

About [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate

[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 97299990) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID97299990
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-4-14(17)18-15(11-16(3)10-12(15)2)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyZYPZDVCEBCVJGX-WFASDCNBSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
(1,3,3-trimethyl-4-phenylpiperidin-4-yl) propanoate
CID 21120815
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate (CID 97299990) is [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate is CCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@@H]1C.
What is the InChIKey of [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is ZYPZDVCEBCVJGX-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-14(17)18-15(11-16(3)10-12(15)2)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate?
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 247.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 97299990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).