[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C27H41N3O5S — CID 143447968

IUPAC[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(CCC3CCN(C[C@@H]4CC(C)(C)C(=O)N4)CC3)C(=O)N2)cc1
InChIInChI=1S/C27H41N3O5S/c1-19-5-7-23(8-6-19)36(33,34)35-18-22-16-27(4,25(32)29-22)12-9-20-10-13-30(14-11-20)17-21-15-26(2,3)24(31)28-21/h5-8,20-22H,9-18H2,1-4H3,(H,28,31)(H,29,32)/t21-,22-,27?/m0/s1
InChIKeyCBRZUKZCPQBYQG-BTOHDXCHSA-N
MW519.71 g/mol
LogP3.00
Rot. Bonds9

About [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 143447968) has the molecular formula C27H41N3O5S and a molecular weight of 519.71 g/mol. Its IUPAC name is [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID143447968
Molecular FormulaC27H41N3O5S
Molecular Weight519.71 g/mol
Exact Mass519.28
IUPAC Name[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(CCC3CCN(C[C@@H]4CC(C)(C)C(=O)N4)CC3)C(=O)N2)cc1
InChIInChI=1S/C27H41N3O5S/c1-19-5-7-23(8-6-19)36(33,34)35-18-22-16-27(4,25(32)29-22)12-9-20-10-13-30(14-11-20)17-21-15-26(2,3)24(31)28-21/h5-8,20-22H,9-18H2,1-4H3,(H,28,31)(H,29,32)/t21-,22-,27?/m0/s1
InChIKeyCBRZUKZCPQBYQG-BTOHDXCHSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
CID 167673395
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 3024932
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(3S)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121397206
[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121405173
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 143447968) is [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(CCC3CCN(C[C@@H]4CC(C)(C)C(=O)N4)CC3)C(=O)N2)cc1.
What is the InChIKey of [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CBRZUKZCPQBYQG-BTOHDXCHSA-N. The full InChI is InChI=1S/C27H41N3O5S/c1-19-5-7-23(8-6-19)36(33,34)35-18-22-16-27(4,25(32)29-22)12-9-20-10-13-30(14-11-20)17-21-15-26(2,3)24(31)28-21/h5-8,20-22H,9-18H2,1-4H3,(H,28,31)(H,29,32)/t21-,22-,27?/m0/s1.
What are the key properties of [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 519.71 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 143447968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).