[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate

C16H23NO4S — CID 10711185

IUPAC[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)c1ccc(N2C[C@@H](COS(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)13-5-7-14(8-6-13)17-10-12(9-15(17)18)11-21-22(4,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyKMIOBOSRMHSALY-LBPRGKRZSA-N
MW325.43 g/mol
LogP2.31
Rot. Bonds4

About [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate

[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 10711185) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
PubChem CID10711185
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)c1ccc(N2C[C@@H](COS(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)13-5-7-14(8-6-13)17-10-12(9-15(17)18)11-21-22(4,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyKMIOBOSRMHSALY-LBPRGKRZSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682592
4-tert-butyl-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918670
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 54338146
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
[1-(4-butan-2-yloxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674785
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate (CID 10711185) is [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate is CC(C)(C)c1ccc(N2C[C@@H](COS(C)(=O)=O)CC2=O)cc1.
What is the InChIKey of [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is KMIOBOSRMHSALY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)13-5-7-14(8-6-13)17-10-12(9-15(17)18)11-21-22(4,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate?
[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 325.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 10711185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).