S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C19H26N2O4S — CID 168666266

IUPACS-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccc(NC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C19H26N2O4S/c1-13(22)26-12-15-9-17(23)21(11-15)10-14-5-7-16(8-6-14)20-18(24)25-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24)
InChIKeyFCQWUYKKOCXGKD-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.66
Rot. Bonds5

About S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666266) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666266
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC NameS-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccc(NC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C19H26N2O4S/c1-13(22)26-12-15-9-17(23)21(11-15)10-14-5-7-16(8-6-14)20-18(24)25-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24)
InChIKeyFCQWUYKKOCXGKD-UHFFFAOYSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168675104
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
N-[4-[[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]acetamide
CID 168662043
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913

Frequently Asked Questions

What is the IUPAC name of S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666266) is S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2ccc(NC(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is FCQWUYKKOCXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-13(22)26-12-15-9-17(23)21(11-15)10-14-5-7-16(8-6-14)20-18(24)25-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24).
What are the key properties of S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 378.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).