(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155855652

IUPAC(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@]23COC[C@H]2CN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-17-15(8-21-12)7-20-11-16-9-18(4-13-2-3-13)5-14(16)6-19-10-16;3-2(4,5)1(6)7/h8,13-14H,2-7,9-11H2,1H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeyPRHASCURCNMSSC-XMZRARIVSA-N
MW422.47 g/mol
LogP2.96
Rot. Bonds6

About (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155855652) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155855652
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@]23COC[C@H]2CN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-17-15(8-21-12)7-20-11-16-9-18(4-13-2-3-13)5-14(16)6-19-10-16;3-2(4,5)1(6)7/h8,13-14H,2-7,9-11H2,1H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeyPRHASCURCNMSSC-XMZRARIVSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155855652) is (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@]23COC[C@H]2CN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is PRHASCURCNMSSC-XMZRARIVSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-17-15(8-21-12)7-20-11-16-9-18(4-13-2-3-13)5-14(16)6-19-10-16;3-2(4,5)1(6)7/h8,13-14H,2-7,9-11H2,1H3;(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).