1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one

C17H31NO — CID 71152622

IUPAC1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@]2(CC2C(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C17H31NO/c1-8-13(19)12-9-17(10-14(17)15(2,3)4)11-18(12)16(5,6)7/h12,14H,8-11H2,1-7H3/t12-,14?,17+/m0/s1
InChIKeyIDYVQPFSIVQMTE-WAPNNBGYSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds2

About 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one

1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one (PubChem CID 71152622) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
PubChem CID71152622
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@]2(CC2C(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C17H31NO/c1-8-13(19)12-9-17(10-14(17)15(2,3)4)11-18(12)16(5,6)7/h12,14H,8-11H2,1-7H3/t12-,14?,17+/m0/s1
InChIKeyIDYVQPFSIVQMTE-WAPNNBGYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one 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

1-[(4R)-3-tert-butyl-1,1-dimethyl-1,3-thiazolidin-4-yl]propan-1-one
CID 138525597
1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
CID 59551517
1-[(5R,8S)-10,10-dimethyl-7-(2-methylbutan-2-yl)-7-azadispiro[3.0.45.14]decan-8-yl]propan-1-one
CID 70863446
(2R)-1-tert-butyl-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
CID 155627087
(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59493682
1-[(5R,8S)-7-tert-butyl-7-azadispiro[3.0.45.14]decan-8-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-cyclohexyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-cyclopentyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(5S,7S)-8-tert-butyl-10,10-dichloro-8-azadispiro[3.0.45.14]decan-7-yl]-2,2-dimethylpropan-1-one;1-[(5S,8S)-7-tert-butyl-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-ethyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-propyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
CID 160646340
1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one
CID 71195850
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 176728611
1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one
CID 89043897
1-(1-tert-butyl-4-ethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 20752718
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one?
The IUPAC name of 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one (CID 71152622) is 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one?
The canonical SMILES for 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one is CCC(=O)[C@@H]1C[C@@]2(CC2C(C)(C)C)CN1C(C)(C)C.
What is the InChIKey of 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one?
The InChIKey is IDYVQPFSIVQMTE-WAPNNBGYSA-N. The full InChI is InChI=1S/C17H31NO/c1-8-13(19)12-9-17(10-14(17)15(2,3)4)11-18(12)16(5,6)7/h12,14H,8-11H2,1-7H3/t12-,14?,17+/m0/s1.
What are the key properties of 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one?
1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one has a molecular weight of 265.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one is sourced from PubChem (CID 71152622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).