(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C14H18FN3O3 — CID 137340056

IUPAC(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCc1ncnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1F
InChIInChI=1S/C14H18FN3O3/c1-2-10-11(15)12(17-8-16-10)18-5-9-6-21-4-3-14(9,7-18)13(19)20/h8-9H,2-7H2,1H3,(H,19,20)/t9-,14+/m1/s1
InChIKeyPQUGSRVDENREJJ-OTYXRUKQSA-N
MW295.31 g/mol
LogP1.11
Rot. Bonds3

About (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137340056) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137340056
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCc1ncnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1F
InChIInChI=1S/C14H18FN3O3/c1-2-10-11(15)12(17-8-16-10)18-5-9-6-21-4-3-14(9,7-18)13(19)20/h8-9H,2-7H2,1H3,(H,19,20)/t9-,14+/m1/s1
InChIKeyPQUGSRVDENREJJ-OTYXRUKQSA-N
XLogP1.11
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137340056) is (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCc1ncnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1F.
What is the InChIKey of (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is PQUGSRVDENREJJ-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-2-10-11(15)12(17-8-16-10)18-5-9-6-21-4-3-14(9,7-18)13(19)20/h8-9H,2-7H2,1H3,(H,19,20)/t9-,14+/m1/s1.
What are the key properties of (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137340056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).