tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate

C16H29NO4S — CID 59646243

IUPACtert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@H](C)[C@@H](SC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-7-20-14(18)11(2)13(22-6)12-9-8-10-17(12)15(19)21-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeyLHAADXNKMLEMDE-FRRDWIJNSA-N
MW331.48 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 59646243) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID59646243
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@H](C)[C@@H](SC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-7-20-14(18)11(2)13(22-6)12-9-8-10-17(12)15(19)21-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeyLHAADXNKMLEMDE-FRRDWIJNSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 59646243) is tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate is CCOC(=O)[C@H](C)[C@@H](SC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is LHAADXNKMLEMDE-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-7-20-14(18)11(2)13(22-6)12-9-8-10-17(12)15(19)21-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59646243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).