tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate

C16H26N2O4S — CID 168666213

IUPACtert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(C2(C)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H26N2O4S/c1-11(19)23-8-12-6-13(20)18(7-12)16(5)9-17(10-16)14(21)22-15(2,3)4/h12H,6-10H2,1-5H3
InChIKeyXWTSZZISZQFIAC-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.12
Rot. Bonds3

About tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate (PubChem CID 168666213) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate
PubChem CID168666213
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(C2(C)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H26N2O4S/c1-11(19)23-8-12-6-13(20)18(7-12)16(5)9-17(10-16)14(21)22-15(2,3)4/h12H,6-10H2,1-5H3
InChIKeyXWTSZZISZQFIAC-UHFFFAOYSA-N
XLogP2.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 168506872
tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 71629066
tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 168666228
4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 168661891
tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168666231
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666266
S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666302
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
CID 126745334
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate (CID 168666213) is tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate is CC(=O)SCC1CC(=O)N(C2(C)CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate?
The InChIKey is XWTSZZISZQFIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11(19)23-8-12-6-13(20)18(7-12)16(5)9-17(10-16)14(21)22-15(2,3)4/h12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 168666213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).