(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

C19H31F3N4O5 — CID 127022366

IUPAC(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3.C2HF3O2/c1-20(2)8-7-18-16(22)14-9-13-10-21(11-15(14)24-13)17(23)19-12-5-3-4-6-12;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyNHVIBDYDGWXKPV-USAYTKQKSA-N
MW452.47 g/mol
LogP1.04
Rot. Bonds5

About (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022366) has the molecular formula C19H31F3N4O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022366
Molecular FormulaC19H31F3N4O5
Molecular Weight452.47 g/mol
Exact Mass452.22
IUPAC Name(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3.C2HF3O2/c1-20(2)8-7-18-16(22)14-9-13-10-21(11-15(14)24-13)17(23)19-12-5-3-4-6-12;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyNHVIBDYDGWXKPV-USAYTKQKSA-N
XLogP1.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 134071828
(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide
CID 125238521
(1R,5S,6S)-N-cyclobutyl-3-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021779
(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779886
(1S,5S,6R)-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780431
(1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522401
(1R,5S,6S)-N,3-bis(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846808
(1R,5S,6S)-3-(cyclopropylmethyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155827861
(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
N-cyclobutyl-3-(1-methylcyclohex-3-ene-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870524
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550
(1R,5S,6S)-N-cyclobutyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522399

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (CID 127022366) is (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NHVIBDYDGWXKPV-USAYTKQKSA-N. The full InChI is InChI=1S/C17H30N4O3.C2HF3O2/c1-20(2)8-7-18-16(22)14-9-13-10-21(11-15(14)24-13)17(23)19-12-5-3-4-6-12;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,18,22)(H,19,23);(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).