tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C18H27NO6S — CID 171593022

IUPACtert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCOC1(COS(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27NO6S/c1-14-6-8-15(9-7-14)26(21,22)24-13-18(23-5)10-11-19(12-18)16(20)25-17(2,3)4/h6-9H,10-13H2,1-5H3
InChIKeyOLZGMQLZUVZLRH-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 171593022) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID171593022
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCOC1(COS(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27NO6S/c1-14-6-8-15(9-7-14)26(21,22)24-13-18(23-5)10-11-19(12-18)16(20)25-17(2,3)4/h6-9H,10-13H2,1-5H3
InChIKeyOLZGMQLZUVZLRH-UHFFFAOYSA-N
XLogP2.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 171593022) is tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is COC1(COS(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is OLZGMQLZUVZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-14-6-8-15(9-7-14)26(21,22)24-13-18(23-5)10-11-19(12-18)16(20)25-17(2,3)4/h6-9H,10-13H2,1-5H3.
What are the key properties of tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171593022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).