1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one

C15H20FN3O3 — CID 97486977

About 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one

1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one (PubChem CID 97486977) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one
• PubChem CID: 97486977
• Molecular Formula: C15H20FN3O3
• Molecular Weight: 309.34 g/mol
• Exact Mass: 309.15
• IUPAC Name: 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one
• SMILES: O=C(CCO)N1CC[C@]2(C[C@@H](Nc3ncccc3F)CO2)C1
• InChI: InChI=1S/C15H20FN3O3/c16-12-2-1-5-17-14(12)18-11-8-15(22-9-11)4-6-19(10-15)13(21)3-7-20/h1-2,5,11,20H,3-4,6-10H2,(H,17,18)/t11-,15+/m1/s1
• InChIKey: HUJXDOXXTXMLSI-ABAIWWIYSA-N
• XLogP: 0.77
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.34
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one?

The IUPAC name of 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one (CID 97486977) is 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one.

What is the SMILES notation for 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one?

The canonical SMILES for 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one is O=C(CCO)N1CC[C@]2(C[C@@H](Nc3ncccc3F)CO2)C1.

What is the InChIKey of 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one?

The InChIKey is HUJXDOXXTXMLSI-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c16-12-2-1-5-17-14(12)18-11-8-15(22-9-11)4-6-19(10-15)13(21)3-7-20/h1-2,5,11,20H,3-4,6-10H2,(H,17,18)/t11-,15+/m1/s1.

What are the key properties of 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one?

1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one has a molecular weight of 309.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 97486977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).