5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C14H21N3O4 — CID 133124600

IUPAC5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC(C)(C)[C@](C)(O)C2)c1=O
InChIInChI=1S/C14H21N3O4/c1-13(2)7-17(8-14(13,3)21)10(18)5-9-6-15-12(20)16(4)11(9)19/h6,21H,5,7-8H2,1-4H3,(H,15,20)/t14-/m1/s1
InChIKeyDZTYXWXUTUXPLS-CQSZACIVSA-N
MW295.34 g/mol
LogP-0.76
Rot. Bonds2

About 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 133124600) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID133124600
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC(C)(C)[C@](C)(O)C2)c1=O
InChIInChI=1S/C14H21N3O4/c1-13(2)7-17(8-14(13,3)21)10(18)5-9-6-15-12(20)16(4)11(9)19/h6,21H,5,7-8H2,1-4H3,(H,15,20)/t14-/m1/s1
InChIKeyDZTYXWXUTUXPLS-CQSZACIVSA-N
XLogP-0.76
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 56892297
3-methyl-5-[2-oxo-2-[(5R)-6-oxo-7-propan-2-yl-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 97133253
3-methyl-5-[2-oxo-2-[4-(trifluoromethoxy)piperidin-1-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 163315541
5-[2-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 164695394
5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 70734355
3-methyl-5-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 56877860
5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 72909978
5-[2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 95208373
5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 99951880
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
CID 156603509
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 133134616
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 133124600) is 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CC(C)(C)[C@](C)(O)C2)c1=O.
What is the InChIKey of 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is DZTYXWXUTUXPLS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-13(2)7-17(8-14(13,3)21)10(18)5-9-6-15-12(20)16(4)11(9)19/h6,21H,5,7-8H2,1-4H3,(H,15,20)/t14-/m1/s1.
What are the key properties of 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 295.34 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 133124600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).