3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone

C14H16INO2 — CID 113254875

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CC2CCCC2C1
InChIInChI=1S/C14H16INO2/c15-11-4-5-13(17)12(6-11)14(18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10,17H,1-3,7-8H2
InChIKeyMPOSNZXANSPODG-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.87
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone (PubChem CID 113254875) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
PubChem CID113254875
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CC2CCCC2C1
InChIInChI=1S/C14H16INO2/c15-11-4-5-13(17)12(6-11)14(18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10,17H,1-3,7-8H2
InChIKeyMPOSNZXANSPODG-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732190
2-(2-hydroxy-5-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107731468
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,4-dihydroxyphenyl)methanone
CID 103750365
(2-hydroxy-5-iodophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113254113
(2-hydroxy-5-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107732049
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732213
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(2-hydroxy-5-iodophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 103037651
(2,5-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103524349
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 66211015
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone (CID 113254875) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone is O=C(c1cc(I)ccc1O)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone?
The InChIKey is MPOSNZXANSPODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO2/c15-11-4-5-13(17)12(6-11)14(18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10,17H,1-3,7-8H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone has a molecular weight of 357.19 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone is sourced from PubChem (CID 113254875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).