2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid

C12H18N4O5 — CID 91088322

IUPAC2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid
SMILESCc1cn(C2CC(CNO)N(CC(=O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O5/c1-7-4-16(12(20)14-11(7)19)9-2-8(3-13-21)15(5-9)6-10(17)18/h4,8-9,13,21H,2-3,5-6H2,1H3,(H,17,18)(H,14,19,20)
InChIKeyQKCOTUCPHKTMLI-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.48
Rot. Bonds5

About 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid

2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid (PubChem CID 91088322) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid
PubChem CID91088322
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid
SMILESCc1cn(C2CC(CNO)N(CC(=O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O5/c1-7-4-16(12(20)14-11(7)19)9-2-8(3-13-21)15(5-9)6-10(17)18/h4,8-9,13,21H,2-3,5-6H2,1H3,(H,17,18)(H,14,19,20)
InChIKeyQKCOTUCPHKTMLI-UHFFFAOYSA-N
XLogP-1.48
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-((1-ethylpyrrolidin-2-yl)methyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide
CID 45280809
1-(1-(Acetyloxy)-3-pyrrolidinyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 384517
2-(Methylamino)-ethylglycine-carbonylmethylene-thymine
CID 3381447
2-Aminoethylglycine-carbonylmethylene-thymine
CID 3382776
N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
CID 49866502
N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
CID 102155447
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(pyrrolidin-2-ylmethyl)amino]acetic acid
CID 91221937
beta(1-Thyminyl)-l-alanyl-glycine
CID 129691787
2-[2-Aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 3382777
2-[[(2S,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 9952601
2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 18394442
2-[(2-Aminocyclohexyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 21251922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid (CID 91088322) is 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid is Cc1cn(C2CC(CNO)N(CC(=O)O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid?
The InChIKey is QKCOTUCPHKTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7-4-16(12(20)14-11(7)19)9-2-8(3-13-21)15(5-9)6-10(17)18/h4,8-9,13,21H,2-3,5-6H2,1H3,(H,17,18)(H,14,19,20).
What are the key properties of 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid?
2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid has a molecular weight of 298.30 g/mol, XLogP of -1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(hydroxyamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 91088322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).