tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C17H25NO6S — CID 171593133

IUPACtert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO6S/c1-12-6-8-13(9-7-12)25(20,21)24-15-11-18(10-14(15)22-5)16(19)23-17(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyWQLUISHCBMOJPP-HUUCEWRRSA-N
MW371.46 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 171593133) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID171593133
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Nametert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO6S/c1-12-6-8-13(9-7-12)25(20,21)24-15-11-18(10-14(15)22-5)16(19)23-17(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyWQLUISHCBMOJPP-HUUCEWRRSA-N
XLogP2.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.33
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 (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10794071
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10604682
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
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 171593133) is tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is WQLUISHCBMOJPP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-12-6-8-13(9-7-12)25(20,21)24-15-11-18(10-14(15)22-5)16(19)23-17(2,3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 171593133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).