trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one

C16H29NOS — CID 10107898

IUPACtrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1CSC
InChIInChI=1S/C16H29NOS/c1-3-4-6-13-8-9-16(18)15(13)11-17-10-5-7-14(17)12-19-2/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyMODLNRFULJEGIJ-SOUVJXGZSA-N
MW283.48 g/mol
LogP3.60
Rot. Bonds7

About trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one

trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one (PubChem CID 10107898) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
PubChem CID10107898
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Nametrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1CSC
InChIInChI=1S/C16H29NOS/c1-3-4-6-13-8-9-16(18)15(13)11-17-10-5-7-14(17)12-19-2/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyMODLNRFULJEGIJ-SOUVJXGZSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one (CID 10107898) is trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one is CCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1CSC.
What is the InChIKey of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The InChIKey is MODLNRFULJEGIJ-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H29NOS/c1-3-4-6-13-8-9-16(18)15(13)11-17-10-5-7-14(17)12-19-2/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one has a molecular weight of 283.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one is sourced from PubChem (CID 10107898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).