7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O4 — CID 155835684

IUPAC7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCN1CC2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2.2C2HF3O2/c1-2-3-7-11-20-15-18(16-20)10-12-19(14-18)13-17-8-5-4-6-9-17;2*3-2(4,5)1(6)7/h4-6,8-9H,2-3,7,10-16H2,1H3;2*(H,6,7)
InChIKeyGDSAMLIPRXCSCK-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.65
Rot. Bonds6

About 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835684) has the molecular formula C22H30F6N2O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835684
Molecular FormulaC22H30F6N2O4
Molecular Weight500.48 g/mol
Exact Mass500.21
IUPAC Name7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCN1CC2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2.2C2HF3O2/c1-2-3-7-11-20-15-18(16-20)10-12-19(14-18)13-17-8-5-4-6-9-17;2*3-2(4,5)1(6)7/h4-6,8-9H,2-3,7,10-16H2,1H3;2*(H,6,7)
InChIKeyGDSAMLIPRXCSCK-UHFFFAOYSA-N
XLogP4.65
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Benzyl-2,6-diazaspiro(3.4)octane; bis(trifluoroacetic acid)
CID 165675675
10-Acetyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742444
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 67329616
6-Benzyl-2,6-diazaspiro[3.5]nonane 2,2,2-trifluoroacetate
CID 69226180
1-Benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)
CID 87362755
2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;2,2,2-trifluoroacetic acid
CID 87369925
6-Benzyl-2,6-diazaspiro[3.4]octan-7-one;2,2,2-trifluoroacetic acid
CID 126573825
1-Decyl-1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 140260473
Tert-butyl 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 153591941
tert-Butyl 6-benzyl-8-fluoro-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 155895209
8-Benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
CID 162339172
2-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 166756890

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155835684) is 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is CCCCCN1CC2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GDSAMLIPRXCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2.2C2HF3O2/c1-2-3-7-11-20-15-18(16-20)10-12-19(14-18)13-17-8-5-4-6-9-17;2*3-2(4,5)1(6)7/h4-6,8-9H,2-3,7,10-16H2,1H3;2*(H,6,7).
What are the key properties of 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).