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

C15H20FN5O2 — CID 72864778

IUPAC(3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(c3ncc(F)c(NC)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H20FN5O2/c1-3-4-20-6-10-7-21(9-15(10,8-20)13(22)23)14-18-5-11(16)12(17-2)19-14/h3,5,10H,1,4,6-9H2,2H3,(H,22,23)(H,17,18,19)/t10-,15-/m1/s1
InChIKeyOSDKBDTYYRHXRW-MEBBXXQBSA-N
MW321.36 g/mol
LogP0.67
Rot. Bonds5

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

(3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72864778) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72864778
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name(3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(c3ncc(F)c(NC)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H20FN5O2/c1-3-4-20-6-10-7-21(9-15(10,8-20)13(22)23)14-18-5-11(16)12(17-2)19-14/h3,5,10H,1,4,6-9H2,2H3,(H,22,23)(H,17,18,19)/t10-,15-/m1/s1
InChIKeyOSDKBDTYYRHXRW-MEBBXXQBSA-N
XLogP0.67
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72864778) is (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(c3ncc(F)c(NC)n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OSDKBDTYYRHXRW-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H20FN5O2/c1-3-4-20-6-10-7-21(9-15(10,8-20)13(22)23)14-18-5-11(16)12(17-2)19-14/h3,5,10H,1,4,6-9H2,2H3,(H,22,23)(H,17,18,19)/t10-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72864778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).