tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate

C16H27NO4S — CID 158441638

IUPACtert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4S/c1-6-22-15(20)12-8-7-9-17(12)14(19)11(2)10-13(18)21-16(3,4)5/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyUCXSLJBKTLPQPQ-NEPJUHHUSA-N
MW329.46 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate

tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 158441638) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate
PubChem CID158441638
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Nametert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4S/c1-6-22-15(20)12-8-7-9-17(12)14(19)11(2)10-13(18)21-16(3,4)5/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyUCXSLJBKTLPQPQ-NEPJUHHUSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 158441638) is tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate is CCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The InChIKey is UCXSLJBKTLPQPQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-6-22-15(20)12-8-7-9-17(12)14(19)11(2)10-13(18)21-16(3,4)5/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 329.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 158441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).