tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate

C18H31NO5S — CID 12674355

IUPACtert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5S/c1-12(14(20)23-17(2,3)4)11-25-15(21)13-9-8-10-19(13)16(22)24-18(5,6)7/h12-13H,8-11H2,1-7H3/t12?,13-/m0/s1
InChIKeyCQIYJLBIGBIFSN-ABLWVSNPSA-N
MW373.52 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 12674355) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID12674355
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5S/c1-12(14(20)23-17(2,3)4)11-25-15(21)13-9-8-10-19(13)16(22)24-18(5,6)7/h12-13H,8-11H2,1-7H3/t12?,13-/m0/s1
InChIKeyCQIYJLBIGBIFSN-ABLWVSNPSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate (CID 12674355) is tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate is CC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is CQIYJLBIGBIFSN-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H31NO5S/c1-12(14(20)23-17(2,3)4)11-25-15(21)13-9-8-10-19(13)16(22)24-18(5,6)7/h12-13H,8-11H2,1-7H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 12674355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).