(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H20BrClN2O — CID 120660898

IUPAC(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1Br.Cl
InChIInChI=1S/C14H19BrN2O.ClH/c1-18-14-3-2-10(4-13(14)15)7-17-8-11-5-16-6-12(11)9-17;/h2-4,11-12,16H,5-9H2,1H3;1H/t11-,12+;
InChIKeyOCRAYPUHZSOBCQ-IWKKHLOMSA-N
MW347.68 g/mol
LogP2.53
Rot. Bonds3

About (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660898) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660898
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1Br.Cl
InChIInChI=1S/C14H19BrN2O.ClH/c1-18-14-3-2-10(4-13(14)15)7-17-8-11-5-16-6-12(11)9-17;/h2-4,11-12,16H,5-9H2,1H3;1H/t11-,12+;
InChIKeyOCRAYPUHZSOBCQ-IWKKHLOMSA-N
XLogP2.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864
5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917244
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
CID 64832996
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660898) is (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1Br.Cl.
What is the InChIKey of (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is OCRAYPUHZSOBCQ-IWKKHLOMSA-N. The full InChI is InChI=1S/C14H19BrN2O.ClH/c1-18-14-3-2-10(4-13(14)15)7-17-8-11-5-16-6-12(11)9-17;/h2-4,11-12,16H,5-9H2,1H3;1H/t11-,12+;.
What are the key properties of (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 347.68 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).