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

C18H33NO4S — CID 58660107

IUPACtert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCS[C@H]([C@H](C)C(=O)OC(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4S/c1-12(15(20)22-17(2,3)4)14(24-8)13-10-9-11-19(13)16(21)23-18(5,6)7/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m0/s1
InChIKeyVUVHYDHVBBQMOX-MELADBBJSA-N
MW359.53 g/mol
LogP4.10
Rot. Bonds4

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

tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 58660107) has the molecular formula C18H33NO4S and a molecular weight of 359.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID58660107
Molecular FormulaC18H33NO4S
Molecular Weight359.53 g/mol
Exact Mass359.21
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCS[C@H]([C@H](C)C(=O)OC(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4S/c1-12(15(20)22-17(2,3)4)14(24-8)13-10-9-11-19(13)16(21)23-18(5,6)7/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m0/s1
InChIKeyVUVHYDHVBBQMOX-MELADBBJSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 54.10
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,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 58660107) is tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate is CS[C@H]([C@H](C)C(=O)OC(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is VUVHYDHVBBQMOX-MELADBBJSA-N. The full InChI is InChI=1S/C18H33NO4S/c1-12(15(20)22-17(2,3)4)14(24-8)13-10-9-11-19(13)16(21)23-18(5,6)7/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 359.53 g/mol, XLogP of 4.10, 4 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,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58660107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).