tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

C15H26N2O3S — CID 168669168

IUPACtert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC(CS)CC1=O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-5-12(17)9-16-8-11(10-21)7-13(16)18/h11-12,21H,4-10H2,1-3H3
InChIKeyMRNFKIQYGIGDOF-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 168669168) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID168669168
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nametert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC(CS)CC1=O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-5-12(17)9-16-8-11(10-21)7-13(16)18/h11-12,21H,4-10H2,1-3H3
InChIKeyMRNFKIQYGIGDOF-UHFFFAOYSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 168503175
tert-butyl 2-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168674677
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl (2R)-2-[[3-(aminomethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940498
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
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CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S)-2-[[(3R)-2-oxooxolan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 11594206
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 168669168) is tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CC(CS)CC1=O.
What is the InChIKey of tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MRNFKIQYGIGDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-5-12(17)9-16-8-11(10-21)7-13(16)18/h11-12,21H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168669168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).