(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C17H15FN2O4 — CID 138028513

IUPAC(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(F)c2ncccc2c1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H15FN2O4/c18-13-5-11(4-10-2-1-3-19-14(10)13)15(21)20-6-12-7-24-9-17(12,8-20)16(22)23/h1-5,12H,6-9H2,(H,22,23)/t12-,17-/m1/s1
InChIKeyCWWGRVPFTUPNGL-SJKOYZFVSA-N
MW330.32 g/mol
LogP1.55
Rot. Bonds2

About (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138028513) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138028513
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(F)c2ncccc2c1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H15FN2O4/c18-13-5-11(4-10-2-1-3-19-14(10)13)15(21)20-6-12-7-24-9-17(12,8-20)16(22)23/h1-5,12H,6-9H2,(H,22,23)/t12-,17-/m1/s1
InChIKeyCWWGRVPFTUPNGL-SJKOYZFVSA-N
XLogP1.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138028513) is (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1cc(F)c2ncccc2c1)N1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CWWGRVPFTUPNGL-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-13-5-11(4-10-2-1-3-19-14(10)13)15(21)20-6-12-7-24-9-17(12,8-20)16(22)23/h1-5,12H,6-9H2,(H,22,23)/t12-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 330.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138028513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).