(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 155839824

IUPAC(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-7-18-17(19)10-20-8-6-16-15(20)5-4-14(22-16)12-21-11-13-2-3-13;3-2(4,5)1(6)7/h7,9,13-16H,2-6,8,10-12H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyGPHQURSZZSKCRD-NLQWVURJSA-N
MW419.44 g/mol
LogP2.60
Rot. Bonds6

About (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155839824) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155839824
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-7-18-17(19)10-20-8-6-16-15(20)5-4-14(22-16)12-21-11-13-2-3-13;3-2(4,5)1(6)7/h7,9,13-16H,2-6,8,10-12H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyGPHQURSZZSKCRD-NLQWVURJSA-N
XLogP2.60
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840132
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171672597
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171693497
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460664
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127021853
2-[[(3aS,5R,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155862413
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403
(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171693661

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155839824) is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is GPHQURSZZSKCRD-NLQWVURJSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-7-18-17(19)10-20-8-6-16-15(20)5-4-14(22-16)12-21-11-13-2-3-13;3-2(4,5)1(6)7/h7,9,13-16H,2-6,8,10-12H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).