N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C17H27F3N2O4 — CID 174284113

IUPACN-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(O)O
InChIInChI=1S/C17H27F3N2O4/c1-15(2,3)11(21-14(26)17(18,19)20)12(23)22-9-16(6-4-5-7-16)8-10(22)13(24)25/h10-11,13,24-25H,4-9H2,1-3H3,(H,21,26)/t10-,11+/m0/s1
InChIKeyLGQNUTMONPFDQG-WDEREUQCSA-N
MW380.41 g/mol
LogP1.55
Rot. Bonds3

About N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 174284113) has the molecular formula C17H27F3N2O4 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID174284113
Molecular FormulaC17H27F3N2O4
Molecular Weight380.41 g/mol
Exact Mass380.19
IUPAC NameN-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(O)O
InChIInChI=1S/C17H27F3N2O4/c1-15(2,3)11(21-14(26)17(18,19)20)12(23)22-9-16(6-4-5-7-16)8-10(22)13(24)25/h10-11,13,24-25H,4-9H2,1-3H3,(H,21,26)/t10-,11+/m0/s1
InChIKeyLGQNUTMONPFDQG-WDEREUQCSA-N
XLogP1.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 170166141
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate
CID 168976155
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976342
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976187
(1R,2S,3S,6R,7S)-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,6-dimethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 167425123
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381073
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 170167675

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 174284113) is N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(O)O.
What is the InChIKey of N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LGQNUTMONPFDQG-WDEREUQCSA-N. The full InChI is InChI=1S/C17H27F3N2O4/c1-15(2,3)11(21-14(26)17(18,19)20)12(23)22-9-16(6-4-5-7-16)8-10(22)13(24)25/h10-11,13,24-25H,4-9H2,1-3H3,(H,21,26)/t10-,11+/m0/s1.
What are the key properties of N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 380.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174284113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).