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

C16H22F3N3O4 — CID 171108458

IUPACN-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C1CC2(CC2)CN1
InChIInChI=1S/C16H22F3N3O4/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/h9-11,21H,1-8H2,(H,20,24)(H,22,25)/t9-,10-,11?/m0/s1
InChIKeyRLJREEZXEDECBL-QRHSGQBVSA-N
MW377.36 g/mol
LogP0.25
Rot. Bonds7

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

N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 171108458) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID171108458
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC NameN-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C1CC2(CC2)CN1
InChIInChI=1S/C16H22F3N3O4/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/h9-11,21H,1-8H2,(H,20,24)(H,22,25)/t9-,10-,11?/m0/s1
InChIKeyRLJREEZXEDECBL-QRHSGQBVSA-N
XLogP0.25
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 170024836
(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)-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)-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-[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
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175928487
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 171108458) is N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C(N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C1CC2(CC2)CN1.
What is the InChIKey of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is RLJREEZXEDECBL-QRHSGQBVSA-N. The full InChI is InChI=1S/C16H22F3N3O4/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/h9-11,21H,1-8H2,(H,20,24)(H,22,25)/t9-,10-,11?/m0/s1.
What are the key properties of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 171108458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).