tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C26H35NO6S — CID 164853639

IUPACtert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOS(=O)(=O)Cc2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C26H35NO6S/c1-26(2,3)33-25(28)27-17-23(16-24(27)19-31-18-21-10-6-4-7-11-21)14-15-32-34(29,30)20-22-12-8-5-9-13-22/h4-13,23-24H,14-20H2,1-3H3/t23?,24-/m0/s1
InChIKeyNHQAULVWRPFMJQ-CGAIIQECSA-N
MW489.63 g/mol
LogP4.77
Rot. Bonds10

About tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164853639) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID164853639
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Nametert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOS(=O)(=O)Cc2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C26H35NO6S/c1-26(2,3)33-25(28)27-17-23(16-24(27)19-31-18-21-10-6-4-7-11-21)14-15-32-34(29,30)20-22-12-8-5-9-13-22/h4-13,23-24H,14-20H2,1-3H3/t23?,24-/m0/s1
InChIKeyNHQAULVWRPFMJQ-CGAIIQECSA-N
XLogP4.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 164853639) is tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCOS(=O)(=O)Cc2ccccc2)C[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NHQAULVWRPFMJQ-CGAIIQECSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-26(2,3)33-25(28)27-17-23(16-24(27)19-31-18-21-10-6-4-7-11-21)14-15-32-34(29,30)20-22-12-8-5-9-13-22/h4-13,23-24H,14-20H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).