(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C16H24F3N3O4 — CID 170024836

IUPAC(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(COC(F)(F)F)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@@H]1CC2(CC2)CN1
InChIInChI=1S/C16H24F3N3O4/c17-16(18,19)26-7-12(23)10(5-9-1-4-20-13(9)24)22-14(25)11-6-15(2-3-15)8-21-11/h9-11,13,20-21,24H,1-8H2,(H,22,25)/t9-,10-,11-,13?/m0/s1
InChIKeyQIYWYRVILBITMR-BGJXXYSSSA-N
MW379.38 g/mol
LogP0.04
Rot. Bonds7

About (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 170024836) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID170024836
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(COC(F)(F)F)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@@H]1CC2(CC2)CN1
InChIInChI=1S/C16H24F3N3O4/c17-16(18,19)26-7-12(23)10(5-9-1-4-20-13(9)24)22-14(25)11-6-15(2-3-15)8-21-11/h9-11,13,20-21,24H,1-8H2,(H,22,25)/t9-,10-,11-,13?/m0/s1
InChIKeyQIYWYRVILBITMR-BGJXXYSSSA-N
XLogP0.04
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 171108458
5-methyl-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170742
(6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170226
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166169858
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170137
(6S)-5-(2-methoxybutanoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170480
(6S)-5-but-3-enoyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170506
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170649
(6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170353
(6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170624
(6S)-5-hexanoyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170587
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170032

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 170024836) is (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C(COC(F)(F)F)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@@H]1CC2(CC2)CN1.
What is the InChIKey of (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is QIYWYRVILBITMR-BGJXXYSSSA-N. The full InChI is InChI=1S/C16H24F3N3O4/c17-16(18,19)26-7-12(23)10(5-9-1-4-20-13(9)24)22-14(25)11-6-15(2-3-15)8-21-11/h9-11,13,20-21,24H,1-8H2,(H,22,25)/t9-,10-,11-,13?/m0/s1.
What are the key properties of (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 170024836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).