3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 166251909

IUPAC3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1CCCCN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c17-11-12-5-1-4-9-19(12)13(21)6-10-20-14(22)16(18-15(20)23)7-2-3-8-16;3-2(4,5)1(6)7/h12H,1-11,17H2,(H,18,23);(H,6,7)/t12-;/m0./s1
InChIKeyVTBUJWRWZZVBIM-YDALLXLXSA-N
MW436.43 g/mol
LogP1.21
Rot. Bonds4

About 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid

3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 166251909) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID166251909
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1CCCCN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c17-11-12-5-1-4-9-19(12)13(21)6-10-20-14(22)16(18-15(20)23)7-2-3-8-16;3-2(4,5)1(6)7/h12H,1-11,17H2,(H,18,23);(H,6,7)/t12-;/m0./s1
InChIKeyVTBUJWRWZZVBIM-YDALLXLXSA-N
XLogP1.21
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578542
3-[3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124592568
3-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 119435446
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35809666
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114279
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119632085
3-[3-oxo-3-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 56808494
(2S,3aR,7aR)-1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153305
(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683431
8-tert-butyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51138966
N-[2-(aminomethyl)cyclohexyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 119610181

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid (CID 166251909) is 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid is NC[C@@H]1CCCCN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VTBUJWRWZZVBIM-YDALLXLXSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c17-11-12-5-1-4-9-19(12)13(21)6-10-20-14(22)16(18-15(20)23)7-2-3-8-16;3-2(4,5)1(6)7/h12H,1-11,17H2,(H,18,23);(H,6,7)/t12-;/m0./s1.
What are the key properties of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid?
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166251909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).