1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride

C15H20BrClN2O — CID 120659314

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H19BrN2O.ClH/c16-14-3-1-2-11(6-14)4-5-15(19)18-9-12-7-17-8-13(12)10-18;/h1-3,6,12-13,17H,4-5,7-10H2;1H/t12-,13+;
InChIKeyPLVRWZTYHDZTCC-OEEJBDNKSA-N
MW359.70 g/mol
LogP2.48
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride (PubChem CID 120659314) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
PubChem CID120659314
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H19BrN2O.ClH/c16-14-3-1-2-11(6-14)4-5-15(19)18-9-12-7-17-8-13(12)10-18;/h1-3,6,12-13,17H,4-5,7-10H2;1H/t12-,13+;
InChIKeyPLVRWZTYHDZTCC-OEEJBDNKSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride with MolForge

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Related Compounds

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1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
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CID 66211414
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 120658448
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CID 120656765
3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 127122318
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-bromophenyl)ethanone
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CID 119540605
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride (CID 120659314) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride is Cl.O=C(CCc1cccc(Br)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride?
The InChIKey is PLVRWZTYHDZTCC-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H19BrN2O.ClH/c16-14-3-1-2-11(6-14)4-5-15(19)18-9-12-7-17-8-13(12)10-18;/h1-3,6,12-13,17H,4-5,7-10H2;1H/t12-,13+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120659314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).