3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C19H26FN5O4 — CID 138385794

IUPAC3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(=O)N1CC2CN(c3ncc(F)c(N4CCOCC4)n3)CC2(CCC(=O)O)C1
InChIInChI=1S/C19H26FN5O4/c1-13(26)24-9-14-10-25(12-19(14,11-24)3-2-16(27)28)18-21-8-15(20)17(22-18)23-4-6-29-7-5-23/h8,14H,2-7,9-12H2,1H3,(H,27,28)
InChIKeyRBKBEWCXKHMZDU-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.60
Rot. Bonds5

About 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 138385794) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID138385794
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(=O)N1CC2CN(c3ncc(F)c(N4CCOCC4)n3)CC2(CCC(=O)O)C1
InChIInChI=1S/C19H26FN5O4/c1-13(26)24-9-14-10-25(12-19(14,11-24)3-2-16(27)28)18-21-8-15(20)17(22-18)23-4-6-29-7-5-23/h8,14H,2-7,9-12H2,1H3,(H,27,28)
InChIKeyRBKBEWCXKHMZDU-UHFFFAOYSA-N
XLogP0.60
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid with MolForge

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Related Compounds

(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
8-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72876461
(3S*,4S*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72891352
2-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72908338
(4S)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195439
(4R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195440
(5R)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97203090
(5S)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97203091
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97476287
2-[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 124793317
8-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155824363
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828034

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 138385794) is 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CC(=O)N1CC2CN(c3ncc(F)c(N4CCOCC4)n3)CC2(CCC(=O)O)C1.
What is the InChIKey of 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is RBKBEWCXKHMZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-13(26)24-9-14-10-25(12-19(14,11-24)3-2-16(27)28)18-21-8-15(20)17(22-18)23-4-6-29-7-5-23/h8,14H,2-7,9-12H2,1H3,(H,27,28).
What are the key properties of 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 407.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 138385794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).