1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C16H26N4O2 — CID 98787428

IUPAC1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3cc(C)no3)C[C@H]2C)CC1
InChIInChI=1S/C16H26N4O2/c1-12-9-18(10-15-8-13(2)17-22-15)11-16(12)20-6-4-19(5-7-20)14(3)21/h8,12,16H,4-7,9-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyJPUCDDWRABFHSB-WBMJQRKESA-N
MW306.41 g/mol
LogP0.97
Rot. Bonds3

About 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 98787428) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID98787428
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3cc(C)no3)C[C@H]2C)CC1
InChIInChI=1S/C16H26N4O2/c1-12-9-18(10-15-8-13(2)17-22-15)11-16(12)20-6-4-19(5-7-20)14(3)21/h8,12,16H,4-7,9-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyJPUCDDWRABFHSB-WBMJQRKESA-N
XLogP0.97
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
2-amino-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119399319
2-amino-2-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 61264451
3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133111351
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 127883238
(4R)-1-cyclopropyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 94017125
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 51269605
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 95140275

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 98787428) is 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CN(Cc3cc(C)no3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is JPUCDDWRABFHSB-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-9-18(10-15-8-13(2)17-22-15)11-16(12)20-6-4-19(5-7-20)14(3)21/h8,12,16H,4-7,9-11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98787428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).