(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C15H20BrNO2 — CID 168984988

IUPAC(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1cc(OCCN2C[C@H]3COC[C@H]3C2)ccc1Br
InChIInChI=1S/C15H20BrNO2/c1-11-6-14(2-3-15(11)16)19-5-4-17-7-12-9-18-10-13(12)8-17/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+
InChIKeyIPANRPZQMAKPMS-BETUJISGSA-N
MW326.23 g/mol
LogP2.71
Rot. Bonds4

About (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 168984988) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID168984988
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1cc(OCCN2C[C@H]3COC[C@H]3C2)ccc1Br
InChIInChI=1S/C15H20BrNO2/c1-11-6-14(2-3-15(11)16)19-5-4-17-7-12-9-18-10-13(12)8-17/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+
InChIKeyIPANRPZQMAKPMS-BETUJISGSA-N
XLogP2.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
CID 79015613
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
1-[2-(4-bromo-3-methylphenoxy)ethyl]imidazolidin-2-one
CID 83133891
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1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
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2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
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CID 83134310
(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 168984988) is (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is Cc1cc(OCCN2C[C@H]3COC[C@H]3C2)ccc1Br.
What is the InChIKey of (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is IPANRPZQMAKPMS-BETUJISGSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-6-14(2-3-15(11)16)19-5-4-17-7-12-9-18-10-13(12)8-17/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 326.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 168984988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).