2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid

C14H20F2N2O4 — CID 123339892

IUPAC2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCC(C)C(NC=O)C(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2
InChIInChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyJEMKJCQXMRNJND-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.86
Rot. Bonds5

About 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid

2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid (PubChem CID 123339892) has the molecular formula C14H20F2N2O4 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
PubChem CID123339892
Molecular FormulaC14H20F2N2O4
Molecular Weight318.32 g/mol
Exact Mass318.14
IUPAC Name2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCC(C)C(NC=O)C(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2
InChIInChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyJEMKJCQXMRNJND-UHFFFAOYSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid 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

5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123917731
N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
CID 144634307
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87271025
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
(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
5-(2-amino-2-phenylacetyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123537265
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313113
(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
CID 175228406

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid (CID 123339892) is 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid is CC(C)C(NC=O)C(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2.
What is the InChIKey of 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid?
The InChIKey is JEMKJCQXMRNJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid?
2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid is sourced from PubChem (CID 123339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).