[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid

C25H34F3NO5 — CID 42608626

IUPAC[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CC(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33NO3.C2HF3O2/c1-22(2,3)14-21(25)27-15-26-17-8-7-16-12-20-18-6-4-5-9-23(18,10-11-24-20)19(16)13-17;3-2(4,5)1(6)7/h7-8,13,18,20,24H,4-6,9-12,14-15H2,1-3H3;(H,6,7)/t18-,20+,23-;/m1./s1
InChIKeyCCWKSMQBDSSIRD-PRZQIIELSA-N
MW485.54 g/mol
LogP4.98
Rot. Bonds4

About [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid

[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 42608626) has the molecular formula C25H34F3NO5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID42608626
Molecular FormulaC25H34F3NO5
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CC(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33NO3.C2HF3O2/c1-22(2,3)14-21(25)27-15-26-17-8-7-16-12-20-18-6-4-5-9-23(18,10-11-24-20)19(16)13-17;3-2(4,5)1(6)7/h7-8,13,18,20,24H,4-6,9-12,14-15H2,1-3H3;(H,6,7)/t18-,20+,23-;/m1./s1
InChIKeyCCWKSMQBDSSIRD-PRZQIIELSA-N
XLogP4.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;(2S)-2-hydroxybutanedioic acid
CID 161065729
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid
CID 67519265
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158907093
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid (CID 42608626) is [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid is CC(C)(C)CC(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)NCC3.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CCWKSMQBDSSIRD-PRZQIIELSA-N. The full InChI is InChI=1S/C23H33NO3.C2HF3O2/c1-22(2,3)14-21(25)27-15-26-17-8-7-16-12-20-18-6-4-5-9-23(18,10-11-24-20)19(16)13-17;3-2(4,5)1(6)7/h7-8,13,18,20,24H,4-6,9-12,14-15H2,1-3H3;(H,6,7)/t18-,20+,23-;/m1./s1.
What are the key properties of [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 485.54 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42608626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).