(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C15H21N3O6 — CID 54229923

IUPAC(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn([C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O6/c1-8-6-17(13(22)16-11(8)19)9-5-10(12(20)21)18(7-9)14(23)24-15(2,3)4/h6,9-10H,5,7H2,1-4H3,(H,20,21)(H,16,19,22)/t9-,10?/m1/s1
InChIKeyQINMZUBSPHQNQX-YHMJZVADSA-N
MW339.35 g/mol
LogP0.48
Rot. Bonds2

About (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 54229923) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID54229923
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn([C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O6/c1-8-6-17(13(22)16-11(8)19)9-5-10(12(20)21)18(7-9)14(23)24-15(2,3)4/h6,9-10H,5,7H2,1-4H3,(H,20,21)(H,16,19,22)/t9-,10?/m1/s1
InChIKeyQINMZUBSPHQNQX-YHMJZVADSA-N
XLogP0.48
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10313589
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid
CID 24751135
(2S,4S)-4-(azetidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 155904953
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24867987
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1H-pyrazol-4-yl)pyrrolidine-2-carboxylic acid
CID 165163485
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 54229923) is (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1cn([C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O.
What is the InChIKey of (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QINMZUBSPHQNQX-YHMJZVADSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-8-6-17(13(22)16-11(8)19)9-5-10(12(20)21)18(7-9)14(23)24-15(2,3)4/h6,9-10H,5,7H2,1-4H3,(H,20,21)(H,16,19,22)/t9-,10?/m1/s1.
What are the key properties of (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54229923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).