tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C17H22N2O5S — CID 175981919

IUPACtert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C#N)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(10-18)19(11-14)16(20)23-17(2,3)4/h5-8,13-14H,9,11H2,1-4H3/t13-,14+/m1/s1
InChIKeyGJCTZHRLNACJHT-KGLIPLIRSA-N
MW366.44 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 175981919) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID175981919
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nametert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C#N)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(10-18)19(11-14)16(20)23-17(2,3)4/h5-8,13-14H,9,11H2,1-4H3/t13-,14+/m1/s1
InChIKeyGJCTZHRLNACJHT-KGLIPLIRSA-N
XLogP2.60
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.60
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 (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 175981919) is tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](C#N)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is GJCTZHRLNACJHT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(10-18)19(11-14)16(20)23-17(2,3)4/h5-8,13-14H,9,11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 175981919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).