(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H22BrClN2O — CID 154853099

IUPAC(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCO[C@@H]1C[C@H]2CN(Cc3cccc(Br)c3Cl)CCN2C1
InChIInChI=1S/C16H22BrClN2O/c1-2-21-14-8-13-10-19(6-7-20(13)11-14)9-12-4-3-5-15(17)16(12)18/h3-5,13-14H,2,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyQIMNYKXDBJQYLC-UONOGXRCSA-N
MW373.72 g/mol
LogP3.40
Rot. Bonds4

About (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 154853099) has the molecular formula C16H22BrClN2O and a molecular weight of 373.72 g/mol. Its IUPAC name is (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID154853099
Molecular FormulaC16H22BrClN2O
Molecular Weight373.72 g/mol
Exact Mass372.06
IUPAC Name(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCO[C@@H]1C[C@H]2CN(Cc3cccc(Br)c3Cl)CCN2C1
InChIInChI=1S/C16H22BrClN2O/c1-2-21-14-8-13-10-19(6-7-20(13)11-14)9-12-4-3-5-15(17)16(12)18/h3-5,13-14H,2,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyQIMNYKXDBJQYLC-UONOGXRCSA-N
XLogP3.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124794592
7-[(6-methyl-2-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131648149
(7R,8aR)-2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124520184
(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458306
4-[[(7S,8aR)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 125191349
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide
CID 125214227
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386275
2-chloro-6-[(4-ethoxypiperidin-1-yl)methyl]phenol
CID 112553476
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131663990

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 154853099) is (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCO[C@@H]1C[C@H]2CN(Cc3cccc(Br)c3Cl)CCN2C1.
What is the InChIKey of (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QIMNYKXDBJQYLC-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22BrClN2O/c1-2-21-14-8-13-10-19(6-7-20(13)11-14)9-12-4-3-5-15(17)16(12)18/h3-5,13-14H,2,6-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 373.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(3-bromo-2-chlorophenyl)methyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 154853099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).