3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

C20H27FN4O4S — CID 144847285

IUPAC3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C20H27FN4O4S/c1-4-29-19(28)12-9-23-17(18-22-7-8-30-18)24-13(12)10-25-11-14(21)20(2,3)15(25)5-6-16(26)27/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyPOBCCARRXWAZJN-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.22
Rot. Bonds8

About 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (PubChem CID 144847285) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
PubChem CID144847285
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C20H27FN4O4S/c1-4-29-19(28)12-9-23-17(18-22-7-8-30-18)24-13(12)10-25-11-14(21)20(2,3)15(25)5-6-16(26)27/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyPOBCCARRXWAZJN-UHFFFAOYSA-N
XLogP2.22
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (CID 144847285) is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?
The InChIKey is POBCCARRXWAZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-4-29-19(28)12-9-23-17(18-22-7-8-30-18)24-13(12)10-25-11-14(21)20(2,3)15(25)5-6-16(26)27/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?
3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 144847285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).