(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H22FN5O3 — CID 133134230

IUPAC(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@@H]3CN(CCOC)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H22FN5O3/c1-17-12-11(16)5-18-14(19-12)21-7-10-6-20(3-4-24-2)8-15(10,9-21)13(22)23/h5,10H,3-4,6-9H2,1-2H3,(H,22,23)(H,17,18,19)/t10-,15-/m0/s1
InChIKeyWXXHZIFOEHYTTD-BONVTDFDSA-N
MW339.37 g/mol
LogP0.13
Rot. Bonds6

About (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133134230) has the molecular formula C15H22FN5O3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133134230
Molecular FormulaC15H22FN5O3
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@@H]3CN(CCOC)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H22FN5O3/c1-17-12-11(16)5-18-14(19-12)21-7-10-6-20(3-4-24-2)8-15(10,9-21)13(22)23/h5,10H,3-4,6-9H2,1-2H3,(H,22,23)(H,17,18,19)/t10-,15-/m0/s1
InChIKeyWXXHZIFOEHYTTD-BONVTDFDSA-N
XLogP0.13
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133134230) is (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CNc1nc(N2C[C@@H]3CN(CCOC)C[C@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WXXHZIFOEHYTTD-BONVTDFDSA-N. The full InChI is InChI=1S/C15H22FN5O3/c1-17-12-11(16)5-18-14(19-12)21-7-10-6-20(3-4-24-2)8-15(10,9-21)13(22)23/h5,10H,3-4,6-9H2,1-2H3,(H,22,23)(H,17,18,19)/t10-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133134230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).