tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate

C19H29NO5S — CID 169171120

IUPACtert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCOS(C)(=O)=O)N1Cc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-19(2,3)25-18(21)17-11-10-16(12-13-24-26(4,22)23)20(17)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyLYAMUOUVXMKTHJ-SJORKVTESA-N
MW383.51 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate (PubChem CID 169171120) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate
PubChem CID169171120
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nametert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCOS(C)(=O)=O)N1Cc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-19(2,3)25-18(21)17-11-10-16(12-13-24-26(4,22)23)20(17)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyLYAMUOUVXMKTHJ-SJORKVTESA-N
XLogP2.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.73
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

N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
Tert-butyl 1-benzyl-5-thioxo-2-pyrrolidinecarboxylate
CID 500301
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 90225631
tert-butyl (2S)-1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 390255
methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate
CID 53253385
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
ethyl (1R,3R,4S)-2-[(S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10730826
dimethyl (2S,5S)-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10979170
cis-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate (CID 169171120) is tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](CCOS(C)(=O)=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate?
The InChIKey is LYAMUOUVXMKTHJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H29NO5S/c1-19(2,3)25-18(21)17-11-10-16(12-13-24-26(4,22)23)20(17)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169171120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).