ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate

C20H31NO4S — CID 51032631

IUPACethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H31NO4S/c1-6-11-16-14-21(26(23,24)20(3,4)5)18(19(22)25-7-2)17(16)15-12-9-8-10-13-15/h8-10,12-13,16-18H,6-7,11,14H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyDBIFGINTMNGOQX-KURKYZTESA-N
MW381.54 g/mol
LogP3.56
Rot. Bonds6

About ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate (PubChem CID 51032631) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate
PubChem CID51032631
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nameethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C20H31NO4S/c1-6-11-16-14-21(26(23,24)20(3,4)5)18(19(22)25-7-2)17(16)15-12-9-8-10-13-15/h8-10,12-13,16-18H,6-7,11,14H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyDBIFGINTMNGOQX-KURKYZTESA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate (CID 51032631) is ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate is CCC[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate?
The InChIKey is DBIFGINTMNGOQX-KURKYZTESA-N. The full InChI is InChI=1S/C20H31NO4S/c1-6-11-16-14-21(26(23,24)20(3,4)5)18(19(22)25-7-2)17(16)15-12-9-8-10-13-15/h8-10,12-13,16-18H,6-7,11,14H2,1-5H3/t16-,17-,18+/m1/s1.
What are the key properties of ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate?
ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-1-tert-butylsulfonyl-3-phenyl-4-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51032631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).