1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one

C20H28N2O2 — CID 91549117

IUPAC1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
SMILESCC1CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)CCCc2ccccc2)N1
InChIInChI=1S/C20H28N2O2/c1-15-12-13-17(21-15)20(24)22-14-6-10-18(22)19(23)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,15,17-18,21H,5-6,9-14H2,1H3/t15?,17-,18+/m0/s1
InChIKeyWASBYFJKOYAXOP-XSRYCBBQSA-N
MW328.46 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one

1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one (PubChem CID 91549117) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
PubChem CID91549117
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
SMILESCC1CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)CCCc2ccccc2)N1
InChIInChI=1S/C20H28N2O2/c1-15-12-13-17(21-15)20(24)22-14-6-10-18(22)19(23)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,15,17-18,21H,5-6,9-14H2,1H3/t15?,17-,18+/m0/s1
InChIKeyWASBYFJKOYAXOP-XSRYCBBQSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
CID 11120688
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
CID 101154219
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 164615681
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 155518457

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one (CID 91549117) is 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one is CC1CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)CCCc2ccccc2)N1.
What is the InChIKey of 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The InChIKey is WASBYFJKOYAXOP-XSRYCBBQSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15-12-13-17(21-15)20(24)22-14-6-10-18(22)19(23)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,15,17-18,21H,5-6,9-14H2,1H3/t15?,17-,18+/m0/s1.
What are the key properties of 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 91549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).