tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate

C19H29NO7S — CID 170595001

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO7S/c1-14-5-7-17(8-6-14)28(23,24)26-10-9-25-16-11-15(13-21)20(12-16)18(22)27-19(2,3)4/h5-8,15-16,21H,9-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyPCRIFXKRNSDUDK-JKSUJKDBSA-N
MW415.51 g/mol
LogP2.09
Rot. Bonds7

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate (PubChem CID 170595001) has the molecular formula C19H29NO7S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
PubChem CID170595001
Molecular FormulaC19H29NO7S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO7S/c1-14-5-7-17(8-6-14)28(23,24)26-10-9-25-16-11-15(13-21)20(12-16)18(22)27-19(2,3)4/h5-8,15-16,21H,9-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyPCRIFXKRNSDUDK-JKSUJKDBSA-N
XLogP2.09
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139708144
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate (CID 170595001) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCO[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The InChIKey is PCRIFXKRNSDUDK-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H29NO7S/c1-14-5-7-17(8-6-14)28(23,24)26-10-9-25-16-11-15(13-21)20(12-16)18(22)27-19(2,3)4/h5-8,15-16,21H,9-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170595001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).