tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate

C19H26N2O4S — CID 159016881

IUPACtert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Sc1ccccn1
InChIInChI=1S/C19H26N2O4S/c1-13(12-16(22)25-19(2,3)4)17(23)21-11-7-8-14(21)18(24)26-15-9-5-6-10-20-15/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m1/s1
InChIKeySLTIDGIODPLBCC-KGLIPLIRSA-N
MW378.49 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate

tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate (PubChem CID 159016881) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate
PubChem CID159016881
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Nametert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Sc1ccccn1
InChIInChI=1S/C19H26N2O4S/c1-13(12-16(22)25-19(2,3)4)17(23)21-11-7-8-14(21)18(24)26-15-9-5-6-10-20-15/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m1/s1
InChIKeySLTIDGIODPLBCC-KGLIPLIRSA-N
XLogP3.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
ethyl (2R)-1-[(2R)-2-pyridin-2-ylsulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 125138000
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
(2S)-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-2-carboxamide
CID 95905191
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 123791716
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 69032281
1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 119176352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate (CID 159016881) is tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate is C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Sc1ccccn1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate?
The InChIKey is SLTIDGIODPLBCC-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-13(12-16(22)25-19(2,3)4)17(23)21-11-7-8-14(21)18(24)26-15-9-5-6-10-20-15/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate?
tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate has a molecular weight of 378.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate is sourced from PubChem (CID 159016881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).