[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

C21H27NO2S — CID 13425796

IUPAC[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCOC[C@@H]1C[C@H](SC(C)(C)C)CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H27NO2S/c1-21(2,3)25-17-12-16(14-24-4)22(13-17)20(23)19-11-7-9-15-8-5-6-10-18(15)19/h5-11,16-17H,12-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyWAFDQKLGFWIYDK-IRXDYDNUSA-N
MW357.52 g/mol
LogP4.60
Rot. Bonds4

About [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 13425796) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID13425796
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCOC[C@@H]1C[C@H](SC(C)(C)C)CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H27NO2S/c1-21(2,3)25-17-12-16(14-24-4)22(13-17)20(23)19-11-7-9-15-8-5-6-10-18(15)19/h5-11,16-17H,12-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyWAFDQKLGFWIYDK-IRXDYDNUSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone 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 [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 13425796) is [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is COC[C@@H]1C[C@H](SC(C)(C)C)CN1C(=O)c1cccc2ccccc12.
What is the InChIKey of [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is WAFDQKLGFWIYDK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)25-17-12-16(14-24-4)22(13-17)20(23)19-11-7-9-15-8-5-6-10-18(15)19/h5-11,16-17H,12-14H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 357.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-tert-butylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 13425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).