(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide

C20H28F3N3O5 — CID 171108462

IUPAC(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide
SMILESCCCC(=O)C1CC2(C1)C[C@@H](C(N)=O)N2[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C20H28F3N3O5/c1-2-3-15(27)12-7-19(8-12)9-14(17(24)29)26(19)13(6-11-4-5-25-18(11)30)16(28)10-31-20(21,22)23/h11-14H,2-10H2,1H3,(H2,24,29)(H,25,30)/t11-,12?,13-,14-,19?/m0/s1
InChIKeyODMWRCGNTIAMNL-RNYDFQJBSA-N
MW447.45 g/mol
LogP1.06
Rot. Bonds10

About (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide

(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 171108462) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide
PubChem CID171108462
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide
SMILESCCCC(=O)C1CC2(C1)C[C@@H](C(N)=O)N2[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C20H28F3N3O5/c1-2-3-15(27)12-7-19(8-12)9-14(17(24)29)26(19)13(6-11-4-5-25-18(11)30)16(28)10-31-20(21,22)23/h11-14H,2-10H2,1H3,(H2,24,29)(H,25,30)/t11-,12?,13-,14-,19?/m0/s1
InChIKeyODMWRCGNTIAMNL-RNYDFQJBSA-N
XLogP1.06
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide?
The IUPAC name of (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide (CID 171108462) is (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide?
The canonical SMILES for (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide is CCCC(=O)C1CC2(C1)C[C@@H](C(N)=O)N2[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide?
The InChIKey is ODMWRCGNTIAMNL-RNYDFQJBSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-2-3-15(27)12-7-19(8-12)9-14(17(24)29)26(19)13(6-11-4-5-25-18(11)30)16(28)10-31-20(21,22)23/h11-14H,2-10H2,1H3,(H2,24,29)(H,25,30)/t11-,12?,13-,14-,19?/m0/s1.
What are the key properties of (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide?
(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 171108462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).