(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C18H31F3N2O4 — CID 127021929

IUPAC(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O2.C2HF3O2/c1-11(2)5-6-18-9-13-7-14(15(10-18)20-13)16(19)17-8-12(3)4;3-2(4,5)1(6)7/h11-15H,5-10H2,1-4H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyDMSHDGQUQXAHJI-USAYTKQKSA-N
MW396.45 g/mol
LogP2.53
Rot. Bonds6

About (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021929) has the molecular formula C18H31F3N2O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021929
Molecular FormulaC18H31F3N2O4
Molecular Weight396.45 g/mol
Exact Mass396.22
IUPAC Name(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O2.C2HF3O2/c1-11(2)5-6-18-9-13-7-14(15(10-18)20-13)16(19)17-8-12(3)4;3-2(4,5)1(6)7/h11-15H,5-10H2,1-4H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyDMSHDGQUQXAHJI-USAYTKQKSA-N
XLogP2.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127021929) is (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DMSHDGQUQXAHJI-USAYTKQKSA-N. The full InChI is InChI=1S/C16H30N2O2.C2HF3O2/c1-11(2)5-6-18-9-13-7-14(15(10-18)20-13)16(19)17-8-12(3)4;3-2(4,5)1(6)7/h11-15H,5-10H2,1-4H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 396.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).