1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C21H33N3O — CID 129461797

IUPAC1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN([C@H](C)CCc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C21H33N3O/c1-17-15-24(18(2)9-10-20-7-5-4-6-8-20)16-21(17)23-13-11-22(12-14-23)19(3)25/h4-8,17-18,21H,9-16H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyJCVTUAZXPMHIRN-DBXWQHBBSA-N
MW343.51 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129461797) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129461797
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN([C@H](C)CCc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C21H33N3O/c1-17-15-24(18(2)9-10-20-7-5-4-6-8-20)16-21(17)23-13-11-22(12-14-23)19(3)25/h4-8,17-18,21H,9-16H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyJCVTUAZXPMHIRN-DBXWQHBBSA-N
XLogP2.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461758
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313
1-[4-[(3S,4S)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837839
1-[4-[(3S,4R)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462079
1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461650
(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide
CID 129461940
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837889
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
1-[1-(4-phenylbutan-2-yl)azetidin-3-yl]piperazine
CID 66202032
1-acetyl-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 71785218
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129461797) is 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN([C@H](C)CCc3ccccc3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is JCVTUAZXPMHIRN-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-15-24(18(2)9-10-20-7-5-4-6-8-20)16-21(17)23-13-11-22(12-14-23)19(3)25/h4-8,17-18,21H,9-16H2,1-3H3/t17-,18-,21-/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 343.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129461797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).