1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine

C18H29NO2S — CID 15936774

IUPAC1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine
SMILESC[C@@H](CS(=O)(=O)C(C)(C)C)[C@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C18H29NO2S/c1-15(14-22(20,21)18(2,3)4)17(19-12-8-9-13-19)16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-14H2,1-4H3/t15-,17+/m0/s1
InChIKeyFPZDXKQBERNXAS-DOTOQJQBSA-N
MW323.50 g/mol
LogP3.67
Rot. Bonds5

About 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine

1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine (PubChem CID 15936774) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine.

Molecular Properties

Compound Name1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine
PubChem CID15936774
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine
SMILESC[C@@H](CS(=O)(=O)C(C)(C)C)[C@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C18H29NO2S/c1-15(14-22(20,21)18(2,3)4)17(19-12-8-9-13-19)16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-14H2,1-4H3/t15-,17+/m0/s1
InChIKeyFPZDXKQBERNXAS-DOTOQJQBSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine?
The IUPAC name of 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine (CID 15936774) is 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine.
What is the SMILES notation for 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine?
The canonical SMILES for 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine is C[C@@H](CS(=O)(=O)C(C)(C)C)[C@H](c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine?
The InChIKey is FPZDXKQBERNXAS-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-15(14-22(20,21)18(2,3)4)17(19-12-8-9-13-19)16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-14H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine?
1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine has a molecular weight of 323.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine is sourced from PubChem (CID 15936774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).