N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155826560

IUPACN-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CC2CN(CCc3ccccc3)CC1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)
InChIKeyUXCCJSJVRXNVKJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.48
Rot. Bonds6

About N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826560) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826560
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC NameN-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CC2CN(CCc3ccccc3)CC1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)
InChIKeyUXCCJSJVRXNVKJ-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155540278
(1S,5R,6S)-N,N-dimethyl-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553743
(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155554689
(1S,5R,6S)-N-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155559499
(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155560815
(1S,5R,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155566301
(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155569013
(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 97404428
(1R,5S,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 97415737
(1R,5S,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 97415740
(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 97416002
(1R,5S,6S)-N-cyclobutyl-3-[(4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514347

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155826560) is N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)C1CC2CN(CCc3ccccc3)CC1O2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXCCJSJVRXNVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).