ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate

C12H19F2NO2 — CID 58313096

IUPACethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1
InChIInChI=1S/C12H19F2NO2/c1-2-17-10(16)9-7-11(8-15-9)3-5-12(13,14)6-4-11/h9,15H,2-8H2,1H3/t9-/m0/s1
InChIKeyAQVNNRMWSMEXIL-VIFPVBQESA-N
MW247.28 g/mol
LogP2.11
Rot. Bonds2

About ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 58313096) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID58313096
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nameethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1
InChIInChI=1S/C12H19F2NO2/c1-2-17-10(16)9-7-11(8-15-9)3-5-12(13,14)6-4-11/h9,15H,2-8H2,1H3/t9-/m0/s1
InChIKeyAQVNNRMWSMEXIL-VIFPVBQESA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-azaspiro(4.5)decane-3-carboxylate hydrochloride
CID 138039802
methyl (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylate hydrochloride
CID 177799400
ethyl (3S)-2-azaspiro[4.4]nonane-3-carboxylate
CID 129795851
Methyl 2-azaspiro[4.5]decane-3-carboxylate
CID 21054034
Ethyl (S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylate
CID 58313073
methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate
CID 58778875
(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67034754
(3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
CID 68054826
methyl (2S)-5-tert-butylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69621983
5(r)-Tert-butyl-l-proline methyl ester trifluroacetic acid salt
CID 69621985
Methyl 2-[4-[(4-fluoropyrrolidin-2-yl)methoxy]cyclohexyl]acetate
CID 72421123
Ethyl 2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylate
CID 76757081

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate (CID 58313096) is ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1.
What is the InChIKey of ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is AQVNNRMWSMEXIL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-2-17-10(16)9-7-11(8-15-9)3-5-12(13,14)6-4-11/h9,15H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 58313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).