tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate

C18H25NO5S — CID 155606088

IUPACtert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](C=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5S/c1-13-5-9-16(10-6-13)25(22,23)12-15-8-7-14(11-20)19(15)17(21)24-18(2,3)4/h5-6,9-11,14-15H,7-8,12H2,1-4H3/t14-,15+/m0/s1
InChIKeyWIVQIPWVFQLWOR-LSDHHAIUSA-N
MW367.47 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 155606088) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID155606088
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nametert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](C=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5S/c1-13-5-9-16(10-6-13)25(22,23)12-15-8-7-14(11-20)19(15)17(21)24-18(2,3)4/h5-6,9-11,14-15H,7-8,12H2,1-4H3/t14-,15+/m0/s1
InChIKeyWIVQIPWVFQLWOR-LSDHHAIUSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
CID 58894166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 155606088) is tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](C=O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is WIVQIPWVFQLWOR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-13-5-9-16(10-6-13)25(22,23)12-15-8-7-14(11-20)19(15)17(21)24-18(2,3)4/h5-6,9-11,14-15H,7-8,12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155606088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).