1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

C18H25N3O3 — CID 110108539

IUPAC1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2O)CC1
InChIInChI=1S/C18H25N3O3/c1-13-5-3-4-6-15(13)18(24)21-11-16(17(23)12-21)20-9-7-19(8-10-20)14(2)22/h3-6,16-17,23H,7-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyCHLLOCSBHSWPJL-IAGOWNOFSA-N
MW331.42 g/mol
LogP0.34
Rot. Bonds2

About 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 110108539) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID110108539
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2O)CC1
InChIInChI=1S/C18H25N3O3/c1-13-5-3-4-6-15(13)18(24)21-11-16(17(23)12-21)20-9-7-19(8-10-20)14(2)22/h3-6,16-17,23H,7-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyCHLLOCSBHSWPJL-IAGOWNOFSA-N
XLogP0.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 110108539) is 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2O)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is CHLLOCSBHSWPJL-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-5-3-4-6-15(13)18(24)21-11-16(17(23)12-21)20-9-7-19(8-10-20)14(2)22/h3-6,16-17,23H,7-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110108539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).