(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155831408

IUPAC(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2csc(C)n2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-8-19-10-14-4-5-15-16(20-14)6-7-18(15)9-13-11-21-12(2)17-13;3-2(4,5)1(6)7/h3,11,14-16H,1,4-10H2,2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyAEQIQMSABAYBPG-BZSDZJHCSA-N
MW422.47 g/mol
LogP3.41
Rot. Bonds6

About (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155831408) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155831408
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2csc(C)n2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-8-19-10-14-4-5-15-16(20-14)6-7-18(15)9-13-11-21-12(2)17-13;3-2(4,5)1(6)7/h3,11,14-16H,1,4-10H2,2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyAEQIQMSABAYBPG-BZSDZJHCSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-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-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022804
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826630
(3aS,5S,7aS)-1-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826680
3-Ethoxy-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828251
(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829311
(4aS,7R,7aR)-7-ethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829416
(3R,3aS,7aR)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155833635
(4aS,7R,7aR)-7-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155835110
(3aS,5R,7aS)-5-(2-methylpropoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155842445
(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155843394
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155849362
(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155853325

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155831408) is (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-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,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2csc(C)n2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is AEQIQMSABAYBPG-BZSDZJHCSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-3-8-19-10-14-4-5-15-16(20-14)6-7-18(15)9-13-11-21-12(2)17-13;3-2(4,5)1(6)7/h3,11,14-16H,1,4-10H2,2H3;(H,6,7)/t14-,15+,16+;/m1./s1.
What are the key properties of (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-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 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).