tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C21H30N4O4S — CID 168666231

IUPACtert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)C1
InChIInChI=1S/C21H30N4O4S/c1-15(26)30-14-16-11-19(27)25(13-16)17-5-6-18(22-12-17)23-7-9-24(10-8-23)20(28)29-21(2,3)4/h5-6,12,16H,7-11,13-14H2,1-4H3
InChIKeySDZOLYVJEWWEAP-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 168666231) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID168666231
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)C1
InChIInChI=1S/C21H30N4O4S/c1-15(26)30-14-16-11-19(27)25(13-16)17-5-6-18(22-12-17)23-7-9-24(10-8-23)20(28)29-21(2,3)4/h5-6,12,16H,7-11,13-14H2,1-4H3
InChIKeySDZOLYVJEWWEAP-UHFFFAOYSA-N
XLogP2.77
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 168713473
tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 168666228
tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168500241
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 168666231) is tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(=O)SCC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)C1.
What is the InChIKey of tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SDZOLYVJEWWEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(26)30-14-16-11-19(27)25(13-16)17-5-6-18(22-12-17)23-7-9-24(10-8-23)20(28)29-21(2,3)4/h5-6,12,16H,7-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).