3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide

C16H22F3N3O5 — CID 167333903

About 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide

3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide (PubChem CID 167333903) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
• PubChem CID: 167333903
• Molecular Formula: C16H22F3N3O5
• Molecular Weight: 393.36 g/mol
• Exact Mass: 393.15
• IUPAC Name: 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
• SMILES: NC(=O)C1CC2(CN1)COC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O5/c17-16(18,19)27-5-11(23)9(3-8-1-2-21-14(8)25)12-15(7-26-12)4-10(13(20)24)22-6-15/h8-10,12,22H,1-7H2,(H2,20,24)(H,21,25)/t8-,9-,10?,12?,15?/m1/s1
• InChIKey: UPCPJUUKCRHUCY-QOFMBFNFSA-N
• XLogP: -0.53
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The IUPAC name of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide (CID 167333903) is 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide.

What is the SMILES notation for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The canonical SMILES for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide is NC(=O)C1CC2(CN1)COC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F.

What is the InChIKey of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The InChIKey is UPCPJUUKCRHUCY-QOFMBFNFSA-N. The full InChI is InChI=1S/C16H22F3N3O5/c17-16(18,19)27-5-11(23)9(3-8-1-2-21-14(8)25)12-15(7-26-12)4-10(13(20)24)22-6-15/h8-10,12,22H,1-7H2,(H2,20,24)(H,21,25)/t8-,9-,10?,12?,15?/m1/s1.

What are the key properties of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide?

3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 393.36 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 167333903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).