(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid

C16H24F3N3O6 — CID 175915041

IUPAC(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)N1CC2(COC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O4.C2HF3O2/c15-10(4-9-2-1-3-16-12(9)19)11(18)13(20)17-5-14(6-17)7-21-8-14;3-2(4,5)1(6)7/h9-11,18H,1-8,15H2,(H,16,19);(H,6,7)/t9-,10-,11?;/m0./s1
InChIKeyKQMZXIJEJKNWKP-DKPKQKKESA-N
MW411.38 g/mol
LogP-0.92
Rot. Bonds4

About (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid

(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175915041) has the molecular formula C16H24F3N3O6 and a molecular weight of 411.38 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID175915041
Molecular FormulaC16H24F3N3O6
Molecular Weight411.38 g/mol
Exact Mass411.16
IUPAC Name(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)N1CC2(COC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O4.C2HF3O2/c15-10(4-9-2-1-3-16-12(9)19)11(18)13(20)17-5-14(6-17)7-21-8-14;3-2(4,5)1(6)7/h9-11,18H,1-8,15H2,(H,16,19);(H,6,7)/t9-,10-,11?;/m0./s1
InChIKeyKQMZXIJEJKNWKP-DKPKQKKESA-N
XLogP-0.92
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid (CID 175915041) is (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid is N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)N1CC2(COC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KQMZXIJEJKNWKP-DKPKQKKESA-N. The full InChI is InChI=1S/C14H23N3O4.C2HF3O2/c15-10(4-9-2-1-3-16-12(9)19)11(18)13(20)17-5-14(6-17)7-21-8-14;3-2(4,5)1(6)7/h9-11,18H,1-8,15H2,(H,16,19);(H,6,7)/t9-,10-,11?;/m0./s1.
What are the key properties of (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of -0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-amino-3-hydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutyl]piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175915041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).