methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate

C15H21NO6S — CID 165405988

IUPACmethyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CN1
InChIInChI=1S/C15H21NO6S/c1-11-3-5-13(6-4-11)23(18,19)22-8-7-21-12-9-14(16-10-12)15(17)20-2/h3-6,12,14,16H,7-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyOSRYUMUEXCZWLI-OCCSQVGLSA-N
MW343.40 g/mol
LogP0.62
Rot. Bonds7

About methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate (PubChem CID 165405988) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
PubChem CID165405988
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Namemethyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CN1
InChIInChI=1S/C15H21NO6S/c1-11-3-5-13(6-4-11)23(18,19)22-8-7-21-12-9-14(16-10-12)15(17)20-2/h3-6,12,14,16H,7-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyOSRYUMUEXCZWLI-OCCSQVGLSA-N
XLogP0.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 135307037
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 91362010
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate (CID 165405988) is methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CN1.
What is the InChIKey of methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate?
The InChIKey is OSRYUMUEXCZWLI-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-11-3-5-13(6-4-11)23(18,19)22-8-7-21-12-9-14(16-10-12)15(17)20-2/h3-6,12,14,16H,7-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 165405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).