1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C18H27N3O — CID 97470881

IUPAC1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H27N3O/c1-15(22)21-9-8-17(20-12-10-19(2)11-13-20)18(21)14-16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyAZJOIJDWBUJUAX-MSOLQXFVSA-N
MW301.43 g/mol
LogP1.47
Rot. Bonds3

About 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 97470881) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID97470881
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H27N3O/c1-15(22)21-9-8-17(20-12-10-19(2)11-13-20)18(21)14-16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyAZJOIJDWBUJUAX-MSOLQXFVSA-N
XLogP1.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 97470881) is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AZJOIJDWBUJUAX-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(22)21-9-8-17(20-12-10-19(2)11-13-20)18(21)14-16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 301.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97470881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).