[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate

C17H27NO3 — CID 11818680

IUPAC[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCC[C@]12CCC[C@@H]2NC(=O)C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-5-14(19)21-13-9-7-11-17(13)10-6-8-12(17)18-15(20)16(2,3)4/h5,12-13H,1,6-11H2,2-4H3,(H,18,20)/t12-,13+,17-/m0/s1
InChIKeyGXGKQZFIESPREN-AHIWAGSCSA-N
MW293.41 g/mol
LogP2.97
Rot. Bonds3

About [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate

[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate (PubChem CID 11818680) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate
PubChem CID11818680
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCC[C@]12CCC[C@@H]2NC(=O)C(C)(C)C
InChIInChI=1S/C17H27NO3/c1-5-14(19)21-13-9-7-11-17(13)10-6-8-12(17)18-15(20)16(2,3)4/h5,12-13H,1,6-11H2,2-4H3,(H,18,20)/t12-,13+,17-/m0/s1
InChIKeyGXGKQZFIESPREN-AHIWAGSCSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11268804
N-(2,2-dimethylcyclopentyl)-2,2-dimethylpropanamide
CID 79872163
spiro[4.6]undecan-4-yl prop-2-enoate
CID 164546838
(2,2-dihydroxycyclohexyl) prop-2-enoate
CID 156755647
N-cyclobutyl-2,2-dimethylpropanamide
CID 21051515
(2-ethyl-2-methylcyclopentyl) 2-methylprop-2-enoate;(2-ethyl-2-methylcyclopentyl) prop-2-enoate
CID 175512236
(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate
CID 91156193
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
(1-cyclohexyl-2-prop-2-enoyloxycyclohexyl) 2-methylprop-2-enoate
CID 141485230

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate?
The IUPAC name of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate (CID 11818680) is [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate is C=CC(=O)O[C@@H]1CCC[C@]12CCC[C@@H]2NC(=O)C(C)(C)C.
What is the InChIKey of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate?
The InChIKey is GXGKQZFIESPREN-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-14(19)21-13-9-7-11-17(13)10-6-8-12(17)18-15(20)16(2,3)4/h5,12-13H,1,6-11H2,2-4H3,(H,18,20)/t12-,13+,17-/m0/s1.
What are the key properties of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate?
[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate has a molecular weight of 293.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate is sourced from PubChem (CID 11818680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).