(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine

C16H31NO2S — CID 99807778

IUPAC(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine
SMILESCC(C)(C)CCS(=O)(=O)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C16H31NO2S/c1-16(2,3)11-13-20(18,19)17-12-7-10-15(17)14-8-5-4-6-9-14/h14-15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyYTUCAAWUNOHWNH-HNNXBMFYSA-N
MW301.50 g/mol
LogP3.80
Rot. Bonds4

About (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine

(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine (PubChem CID 99807778) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine
PubChem CID99807778
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine
SMILESCC(C)(C)CCS(=O)(=O)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C16H31NO2S/c1-16(2,3)11-13-20(18,19)17-12-7-10-15(17)14-8-5-4-6-9-14/h14-15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyYTUCAAWUNOHWNH-HNNXBMFYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine?
The IUPAC name of (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine (CID 99807778) is (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine.
What is the SMILES notation for (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine?
The canonical SMILES for (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine is CC(C)(C)CCS(=O)(=O)N1CCC[C@H]1C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine?
The InChIKey is YTUCAAWUNOHWNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-16(2,3)11-13-20(18,19)17-12-7-10-15(17)14-8-5-4-6-9-14/h14-15H,4-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine?
(2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine has a molecular weight of 301.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-1-(3,3-dimethylbutylsulfonyl)pyrrolidine is sourced from PubChem (CID 99807778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).