tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate

C16H29NO4S — CID 69183953

IUPACtert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CSC)C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-6-20-14(18)12(11-22-5)10-13-8-7-9-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyDQDYOTVJZIXTHC-ABLWVSNPSA-N
MW331.48 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 69183953) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID69183953
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CSC)C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-6-20-14(18)12(11-22-5)10-13-8-7-9-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyDQDYOTVJZIXTHC-ABLWVSNPSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate (CID 69183953) is tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate is CCOC(=O)C(CSC)C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is DQDYOTVJZIXTHC-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-6-20-14(18)12(11-22-5)10-13-8-7-9-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69183953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).