2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one

C14H19NO — CID 59969688

IUPAC2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1NCC[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO/c1-10(2)14(16)13-12(8-9-15-13)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeySCJTUOMEDNBFMG-STQMWFEESA-N
MW217.31 g/mol
LogP2.36
Rot. Bonds3

About 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one

2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one (PubChem CID 59969688) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
PubChem CID59969688
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1NCC[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO/c1-10(2)14(16)13-12(8-9-15-13)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeySCJTUOMEDNBFMG-STQMWFEESA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[(2S,3R)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59054861
(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67353931
(2R,3R)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 131632798
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
(2S,3R)-3-phenyl-2-propan-2-ylpyrrolidine
CID 124508929
3-phenyl-2-propan-2-ylpyrrolidine
CID 64689457
(2S,3R)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397686
(2S,3S)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397684
(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
CID 124509776
methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
CID 173061877
[(2R,3S)-3-phenylpyrrolidin-2-yl]methanol
CID 98008478
(4-benzhydrylpiperazin-1-yl)-(3-phenylpyrrolidin-2-yl)methanone
CID 23531937

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one (CID 59969688) is 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one is CC(C)C(=O)[C@H]1NCC[C@H]1c1ccccc1.
What is the InChIKey of 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one?
The InChIKey is SCJTUOMEDNBFMG-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)14(16)13-12(8-9-15-13)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one?
2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 59969688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).