(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C14H16FN3O4 — CID 136583595

IUPAC(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(NCc1ncccc1F)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H16FN3O4/c15-10-2-1-3-16-11(10)4-17-13(21)18-5-9-6-22-8-14(9,7-18)12(19)20/h1-3,9H,4-8H2,(H,17,21)(H,19,20)/t9-,14-/m1/s1
InChIKeyJFIBYGQRBGHZMY-YMTOWFKASA-N
MW309.30 g/mol
LogP0.46
Rot. Bonds3

About (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 136583595) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID136583595
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(NCc1ncccc1F)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H16FN3O4/c15-10-2-1-3-16-11(10)4-17-13(21)18-5-9-6-22-8-14(9,7-18)12(19)20/h1-3,9H,4-8H2,(H,17,21)(H,19,20)/t9-,14-/m1/s1
InChIKeyJFIBYGQRBGHZMY-YMTOWFKASA-N
XLogP0.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 136583595) is (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(NCc1ncccc1F)N1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JFIBYGQRBGHZMY-YMTOWFKASA-N. The full InChI is InChI=1S/C14H16FN3O4/c15-10-2-1-3-16-11(10)4-17-13(21)18-5-9-6-22-8-14(9,7-18)12(19)20/h1-3,9H,4-8H2,(H,17,21)(H,19,20)/t9-,14-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 136583595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).