(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid

C12H19F2NO2 — CID 67034754

IUPAC(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1N[C@H](C(=O)O)CC12CCC(F)(F)CC2
InChIInChI=1S/C12H19F2NO2/c1-2-9-11(7-8(15-9)10(16)17)3-5-12(13,14)6-4-11/h8-9,15H,2-7H2,1H3,(H,16,17)/t8-,9?/m0/s1
InChIKeyNZHLYADNLPKMQD-IENPIDJESA-N
MW247.28 g/mol
LogP2.41
Rot. Bonds2

About (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67034754) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID67034754
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1N[C@H](C(=O)O)CC12CCC(F)(F)CC2
InChIInChI=1S/C12H19F2NO2/c1-2-9-11(7-8(15-9)10(16)17)3-5-12(13,14)6-4-11/h8-9,15H,2-7H2,1H3,(H,16,17)/t8-,9?/m0/s1
InChIKeyNZHLYADNLPKMQD-IENPIDJESA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Streptokinase
CID 9815560
(4S)-4-cyclohexyl-L-proline
CID 9815559
2-Azaspiro[4.5]decane-3-carboxylic acid hydrochloride
CID 71318826
(5r)-5-Tert-butyl-l-proline
CID 11829903
4-Cyclohexyl-l-proline
CID 18664803
5-t-Butylproline
CID 53658191
(+)-trans-3-Cyclohexyl proline
CID 69352425
2-Azaspiro[4.5]decane-3-carboxylic acid
CID 13217353
Methyl 2-azaspiro[4.5]decane-3-carboxylate
CID 21054034
4-(2,2-Difluoropentyl)pyrrolidine-2-carboxylic acid
CID 21076014
4-(3,3-Difluorobutyl)pyrrolidine-2-carboxylic acid
CID 21076017
4-(3,3-Difluoropentyl)pyrrolidine-2-carboxylic acid
CID 21076019

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid (CID 67034754) is (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid is CCC1N[C@H](C(=O)O)CC12CCC(F)(F)CC2.
What is the InChIKey of (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is NZHLYADNLPKMQD-IENPIDJESA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-2-9-11(7-8(15-9)10(16)17)3-5-12(13,14)6-4-11/h8-9,15H,2-7H2,1H3,(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67034754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).