4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride

C17H21BrClN3O2 — CID 120657752

IUPAC4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.O=C(C1CC(=O)N(c2ccccc2Br)C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H20BrN3O2.ClH/c18-14-3-1-2-4-15(14)21-10-11(5-16(21)22)17(23)20-8-12-6-19-7-13(12)9-20;/h1-4,11-13,19H,5-10H2;1H/t11?,12-,13+;
InChIKeyWNLXZOACAWHAEW-XCJHQLQTSA-N
MW414.73 g/mol
LogP1.90
Rot. Bonds2

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

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120657752) has the molecular formula C17H21BrClN3O2 and a molecular weight of 414.73 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120657752
Molecular FormulaC17H21BrClN3O2
Molecular Weight414.73 g/mol
Exact Mass413.05
IUPAC Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.O=C(C1CC(=O)N(c2ccccc2Br)C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H20BrN3O2.ClH/c18-14-3-1-2-4-15(14)21-10-11(5-16(21)22)17(23)20-8-12-6-19-7-13(12)9-20;/h1-4,11-13,19H,5-10H2;1H/t11?,12-,13+;
InChIKeyWNLXZOACAWHAEW-XCJHQLQTSA-N
XLogP1.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615751
(4S)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615752
(4S)-4-(5-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 100712614
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440
1-(2-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851699
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120658628
ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 51935377
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 120659035
1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258507
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
1-(2-bromophenyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119395463
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride (CID 120657752) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride is Cl.O=C(C1CC(=O)N(c2ccccc2Br)C1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is WNLXZOACAWHAEW-XCJHQLQTSA-N. The full InChI is InChI=1S/C17H20BrN3O2.ClH/c18-14-3-1-2-4-15(14)21-10-11(5-16(21)22)17(23)20-8-12-6-19-7-13(12)9-20;/h1-4,11-13,19H,5-10H2;1H/t11?,12-,13+;.
What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride?
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 414.73 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).