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

C20H31N3O — CID 129461758

IUPAC1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC[C@H](c1ccccc1)N1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C20H31N3O/c1-4-19(18-8-6-5-7-9-18)23-14-16(2)20(15-23)22-12-10-21(11-13-22)17(3)24/h5-9,16,19-20H,4,10-15H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyHJPDZTSXMSOHSP-NSISKUIASA-N
MW329.49 g/mol
LogP2.62
Rot. Bonds4

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

1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129461758) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129461758
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC[C@H](c1ccccc1)N1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C20H31N3O/c1-4-19(18-8-6-5-7-9-18)23-14-16(2)20(15-23)22-12-10-21(11-13-22)17(3)24/h5-9,16,19-20H,4,10-15H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyHJPDZTSXMSOHSP-NSISKUIASA-N
XLogP2.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129461758) is 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC[C@H](c1ccccc1)N1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is HJPDZTSXMSOHSP-NSISKUIASA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-19(18-8-6-5-7-9-18)23-14-16(2)20(15-23)22-12-10-21(11-13-22)17(3)24/h5-9,16,19-20H,4,10-15H2,1-3H3/t16-,19-,20-/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 329.49 g/mol, XLogP of 2.62, 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-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129461758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).