1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid

C14H19N3O4 — CID 118980692

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(c2cncnc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19)
InChIKeyLMSKPAQWNGKRRY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.51
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid (PubChem CID 118980692) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
PubChem CID118980692
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(c2cncnc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19)
InChIKeyLMSKPAQWNGKRRY-UHFFFAOYSA-N
XLogP1.51
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid (CID 118980692) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)C(c2cncnc2)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The InChIKey is LMSKPAQWNGKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118980692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).