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

C19H29N3O — CID 129462097

IUPAC1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(CCc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C19H29N3O/c1-16-14-20(9-8-18-6-4-3-5-7-18)15-19(16)22-12-10-21(11-13-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyZXDFVPCGMNTHHO-VQIMIIECSA-N
MW315.46 g/mol
LogP1.71
Rot. Bonds4

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

1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129462097) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129462097
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(CCc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C19H29N3O/c1-16-14-20(9-8-18-6-4-3-5-7-18)15-19(16)22-12-10-21(11-13-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyZXDFVPCGMNTHHO-VQIMIIECSA-N
XLogP1.71
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454
1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837889
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
1-[4-[(3R,4R)-4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98775110
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129462097) is 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(CCc3ccccc3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ZXDFVPCGMNTHHO-VQIMIIECSA-N. The full InChI is InChI=1S/C19H29N3O/c1-16-14-20(9-8-18-6-4-3-5-7-18)15-19(16)22-12-10-21(11-13-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 315.46 g/mol, XLogP of 1.71, 4 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-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129462097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).