[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone

C28H35I2N3O5S — CID 158534156

IUPAC[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)c2ccc(I)cc2)C1.O=C(c1ccc(I)cc1)N1CC[C@H](N2CCCCC2)C1
InChIInChI=1S/C16H21IN2O.C12H14INO4S/c17-14-6-4-13(5-7-14)16(20)19-11-8-15(12-19)18-9-2-1-3-10-18;1-19(16,17)18-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h4-7,15H,1-3,8-12H2;2-5,11H,6-8H2,1H3/t15-;11-/m01/s1
InChIKeyHNSUQOZBGPHRSW-XVNZDIRASA-N
MW779.48 g/mol
LogP4.47
Rot. Bonds5

About [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone

[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 158534156) has the molecular formula C28H35I2N3O5S and a molecular weight of 779.48 g/mol. Its IUPAC name is [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID158534156
Molecular FormulaC28H35I2N3O5S
Molecular Weight779.48 g/mol
Exact Mass779.04
IUPAC Name[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)c2ccc(I)cc2)C1.O=C(c1ccc(I)cc1)N1CC[C@H](N2CCCCC2)C1
InChIInChI=1S/C16H21IN2O.C12H14INO4S/c17-14-6-4-13(5-7-14)16(20)19-11-8-15(12-19)18-9-2-1-3-10-18;1-19(16,17)18-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h4-7,15H,1-3,8-12H2;2-5,11H,6-8H2,1H3/t15-;11-/m01/s1
InChIKeyHNSUQOZBGPHRSW-XVNZDIRASA-N
XLogP4.47
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 24794465
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110441029
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425
[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315
(4-iodophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617849
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone (CID 158534156) is [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone is CS(=O)(=O)O[C@@H]1CCN(C(=O)c2ccc(I)cc2)C1.O=C(c1ccc(I)cc1)N1CC[C@H](N2CCCCC2)C1.
What is the InChIKey of [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is HNSUQOZBGPHRSW-XVNZDIRASA-N. The full InChI is InChI=1S/C16H21IN2O.C12H14INO4S/c17-14-6-4-13(5-7-14)16(20)19-11-8-15(12-19)18-9-2-1-3-10-18;1-19(16,17)18-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h4-7,15H,1-3,8-12H2;2-5,11H,6-8H2,1H3/t15-;11-/m01/s1.
What are the key properties of [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone?
[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 779.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 158534156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).