(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155834956

IUPAC(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CC4)CC[C@H]32)n1
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-12(1)10-19-11-13-3-4-14-15(20-13)5-7-18(14)9-16-17-6-8-21-16;3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2;(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyTTYABAXZUNFOFR-RFMLDLTKSA-N
MW422.47 g/mol
LogP3.32
Rot. Bonds6

About (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155834956) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155834956
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CC4)CC[C@H]32)n1
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-12(1)10-19-11-13-3-4-14-15(20-13)5-7-18(14)9-16-17-6-8-21-16;3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2;(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyTTYABAXZUNFOFR-RFMLDLTKSA-N
XLogP3.32
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155834956) is (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CC4)CC[C@H]32)n1.
What is the InChIKey of (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is TTYABAXZUNFOFR-RFMLDLTKSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-2-12(1)10-19-11-13-3-4-14-15(20-13)5-7-18(14)9-16-17-6-8-21-16;3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2;(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).