ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate

C21H31NO7S — CID 91528451

IUPACditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C21H31NO7S/c1-20(2,3)28-18(24)16-11-12-22(19(25)29-21(4,5)6)17(16)13-30(26,27)15-9-7-14(23)8-10-15/h7-10,16-17,23H,11-13H2,1-6H3/t16-,17?/m0/s1
InChIKeyCVIZQEIZTXVVTF-BHWOMJMDSA-N
MW441.55 g/mol
LogP3.13
Rot. Bonds4

About ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate

ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 91528451) has the molecular formula C21H31NO7S and a molecular weight of 441.55 g/mol. Its IUPAC name is ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate
PubChem CID91528451
Molecular FormulaC21H31NO7S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Nameditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C21H31NO7S/c1-20(2,3)28-18(24)16-11-12-22(19(25)29-21(4,5)6)17(16)13-30(26,27)15-9-7-14(23)8-10-15/h7-10,16-17,23H,11-13H2,1-6H3/t16-,17?/m0/s1
InChIKeyCVIZQEIZTXVVTF-BHWOMJMDSA-N
XLogP3.13
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate
CID 91547682
1-[4-[(4-hydroxyphenyl)sulfonylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 156684459
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate (CID 91528451) is ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is CVIZQEIZTXVVTF-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H31NO7S/c1-20(2,3)28-18(24)16-11-12-22(19(25)29-21(4,5)6)17(16)13-30(26,27)15-9-7-14(23)8-10-15/h7-10,16-17,23H,11-13H2,1-6H3/t16-,17?/m0/s1.
What are the key properties of ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate?
ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 91528451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).