1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone

C15H21NO2 — CID 71207257

IUPAC1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Oc2ccccc2)CN1C(C)C
InChIInChI=1S/C15H21NO2/c1-11(2)16-10-14(9-15(16)12(3)17)18-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3/t14?,15-/m0/s1
InChIKeyKSASCFMTGHHPQO-LOACHALJSA-N
MW247.34 g/mol
LogP2.51
Rot. Bonds4

About 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone

1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone (PubChem CID 71207257) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone
PubChem CID71207257
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Oc2ccccc2)CN1C(C)C
InChIInChI=1S/C15H21NO2/c1-11(2)16-10-14(9-15(16)12(3)17)18-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3/t14?,15-/m0/s1
InChIKeyKSASCFMTGHHPQO-LOACHALJSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495
1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341260
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 53487433
1-[(2S,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]ethanone
CID 110198184
1-(1-propan-2-ylaziridin-2-yl)ethanone
CID 160809757
4-phenyl-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 140531930
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
(2S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198242
ethane;bis((3-propan-2-ylcyclobutyl)oxybenzene)
CID 160603603
1-[(2S,4R)-4-amino-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366301
2-(3-phenoxyazetidin-1-yl)-N-propan-2-ylacetamide
CID 91844201

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone (CID 71207257) is 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(Oc2ccccc2)CN1C(C)C.
What is the InChIKey of 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The InChIKey is KSASCFMTGHHPQO-LOACHALJSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)16-10-14(9-15(16)12(3)17)18-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone?
1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 71207257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).