[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone

C14H17IN2O2 — CID 120659181

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(I)c1
InChIInChI=1S/C14H17IN2O2/c1-19-11-2-3-12(13(15)4-11)14(18)17-7-9-5-16-6-10(9)8-17/h2-4,9-10,16H,5-8H2,1H3/t9-,10+
InChIKeyXFSMJKKFNDUSLJ-AOOOYVTPSA-N
MW372.21 g/mol
LogP1.59
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone (PubChem CID 120659181) has the molecular formula C14H17IN2O2 and a molecular weight of 372.21 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
PubChem CID120659181
Molecular FormulaC14H17IN2O2
Molecular Weight372.21 g/mol
Exact Mass372.03
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(I)c1
InChIInChI=1S/C14H17IN2O2/c1-19-11-2-3-12(13(15)4-11)14(18)17-7-9-5-16-6-10(9)8-17/h2-4,9-10,16H,5-8H2,1H3/t9-,10+
InChIKeyXFSMJKKFNDUSLJ-AOOOYVTPSA-N
XLogP1.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone with MolForge

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Related Compounds

(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119576725
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
CID 120656643
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-4-methoxybenzamide
CID 120659632
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 66210628
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 120658666
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
CID 119517181
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone (CID 120659181) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(I)c1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone?
The InChIKey is XFSMJKKFNDUSLJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17IN2O2/c1-19-11-2-3-12(13(15)4-11)14(18)17-7-9-5-16-6-10(9)8-17/h2-4,9-10,16H,5-8H2,1H3/t9-,10+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone has a molecular weight of 372.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone is sourced from PubChem (CID 120659181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).