(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H20FN5O3 — CID 56910356

IUPAC(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@]2(C(=O)O)CN(c3ncc(F)c(NC)n3)C[C@H]2C1=O
InChIInChI=1S/C15H20FN5O3/c1-3-4-20-7-15(13(23)24)8-21(6-9(15)12(20)22)14-18-5-10(16)11(17-2)19-14/h5,9H,3-4,6-8H2,1-2H3,(H,23,24)(H,17,18,19)/t9-,15+/m0/s1
InChIKeyNTJWDFAQVHKWDF-BJOHPYRUSA-N
MW337.36 g/mol
LogP0.42
Rot. Bonds5

About (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56910356) has the molecular formula C15H20FN5O3 and a molecular weight of 337.36 g/mol. Its IUPAC name is (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56910356
Molecular FormulaC15H20FN5O3
Molecular Weight337.36 g/mol
Exact Mass337.16
IUPAC Name(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@]2(C(=O)O)CN(c3ncc(F)c(NC)n3)C[C@H]2C1=O
InChIInChI=1S/C15H20FN5O3/c1-3-4-20-7-15(13(23)24)8-21(6-9(15)12(20)22)14-18-5-10(16)11(17-2)19-14/h5,9H,3-4,6-8H2,1-2H3,(H,23,24)(H,17,18,19)/t9-,15+/m0/s1
InChIKeyNTJWDFAQVHKWDF-BJOHPYRUSA-N
XLogP0.42
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56910356) is (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCN1C[C@@]2(C(=O)O)CN(c3ncc(F)c(NC)n3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NTJWDFAQVHKWDF-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H20FN5O3/c1-3-4-20-7-15(13(23)24)8-21(6-9(15)12(20)22)14-18-5-10(16)11(17-2)19-14/h5,9H,3-4,6-8H2,1-2H3,(H,23,24)(H,17,18,19)/t9-,15+/m0/s1.
What are the key properties of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 337.36 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56910356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).