methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate

C16H23N3O6 — CID 135796690

IUPACmethyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CC(C)CN2C(=O)OC(C)(C)C)[nH]c(=O)c1O
InChIInChI=1S/C16H23N3O6/c1-8-6-9(19(7-8)15(23)25-16(2,3)4)12-17-10(14(22)24-5)11(20)13(21)18-12/h8-9,20H,6-7H2,1-5H3,(H,17,18,21)/t8?,9-/m0/s1
InChIKeyAWTOPIQCOZXSQE-GKAPJAKFSA-N
MW353.38 g/mol
LogP1.58
Rot. Bonds2

About methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate

methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135796690) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135796690
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Namemethyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CC(C)CN2C(=O)OC(C)(C)C)[nH]c(=O)c1O
InChIInChI=1S/C16H23N3O6/c1-8-6-9(19(7-8)15(23)25-16(2,3)4)12-17-10(14(22)24-5)11(20)13(21)18-12/h8-9,20H,6-7H2,1-5H3,(H,17,18,21)/t8?,9-/m0/s1
InChIKeyAWTOPIQCOZXSQE-GKAPJAKFSA-N
XLogP1.58
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 135796690) is methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc([C@@H]2CC(C)CN2C(=O)OC(C)(C)C)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is AWTOPIQCOZXSQE-GKAPJAKFSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-8-6-9(19(7-8)15(23)25-16(2,3)4)12-17-10(14(22)24-5)11(20)13(21)18-12/h8-9,20H,6-7H2,1-5H3,(H,17,18,21)/t8?,9-/m0/s1.
What are the key properties of methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135796690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).