2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate

C16H23NO2 — CID 69077974

IUPAC2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-13(16-6-4-3-5-7-16)17-10-8-15(12-17)9-11-19-14(2)18/h3-7,13,15H,8-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyXXVFZDQKEMPQRU-HIFRSBDPSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds5

About 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate

2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate (PubChem CID 69077974) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate
PubChem CID69077974
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-13(16-6-4-3-5-7-16)17-10-8-15(12-17)9-11-19-14(2)18/h3-7,13,15H,8-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyXXVFZDQKEMPQRU-HIFRSBDPSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 562947
CID 562947
CID 688177
CID 688177
CID 4610751
CID 4610751
CID 98098
CID 98098
CID 44337776
CID 44337776
CID 6558973
CID 6558973
CID 688176
CID 688176
CID 16760013
CID 16760013
CID 44309790
CID 44309790
CID 46878250
CID 46878250
CID 71452791
CID 71452791
CID 71454526
CID 71454526

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate?
The IUPAC name of 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate (CID 69077974) is 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate?
The canonical SMILES for 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate is CC(=O)OCC[C@@H]1CCN([C@H](C)c2ccccc2)C1.
What is the InChIKey of 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate?
The InChIKey is XXVFZDQKEMPQRU-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(16-6-4-3-5-7-16)17-10-8-15(12-17)9-11-19-14(2)18/h3-7,13,15H,8-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate?
2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate has a molecular weight of 261.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl acetate is sourced from PubChem (CID 69077974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).