tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

C17H28N2O4S — CID 91546993

IUPACtert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(=O)N2CCCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O4S/c1-12(20)24-13-10-14(15(21)18-8-6-5-7-9-18)19(11-13)16(22)23-17(2,3)4/h13-14H,5-11H2,1-4H3
InChIKeySCXPZNURMWFOCF-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 91546993) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID91546993
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(=O)N2CCCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O4S/c1-12(20)24-13-10-14(15(21)18-8-6-5-7-9-18)19(11-13)16(22)23-17(2,3)4/h13-14H,5-11H2,1-4H3
InChIKeySCXPZNURMWFOCF-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.66
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 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R,5S)-5-amino-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444299
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10516543
tert-butyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate
CID 18657907
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl 4-(aminomethyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 67582262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 91546993) is tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(=O)SC1CC(C(=O)N2CCCCC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is SCXPZNURMWFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-12(20)24-13-10-14(15(21)18-8-6-5-7-9-18)19(11-13)16(22)23-17(2,3)4/h13-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91546993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).