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

IUPAC3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
SMILESNC(=O)C1CC2(CN1)COC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=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
InChIKeyUPCPJUUKCRHUCY-QOFMBFNFSA-N
MW393.36 g/mol
LogP-0.53
Rot. Bonds7

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 Name3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
PubChem CID167333903
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Name3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
SMILESNC(=O)C1CC2(CN1)COC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=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
InChIKeyUPCPJUUKCRHUCY-QOFMBFNFSA-N
XLogP-0.53
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).