tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate

C16H23NO4S — CID 71630347

IUPACtert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(=O)c2cccs2)C1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-7-6-12(9-17)10-20-11-13(18)14-5-4-8-22-14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyXDXKFBWDKIWDJE-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 71630347) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID71630347
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nametert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(=O)c2cccs2)C1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-7-6-12(9-17)10-20-11-13(18)14-5-4-8-22-14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyXDXKFBWDKIWDJE-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl (3R)-3-[[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 97167354
tert-butyl 3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647811
tert-butyl (3R)-3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167683
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171365
tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-1-carboxylate
CID 55985864
tert-butyl 3-[[2-(furan-2-yl)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 71631225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate (CID 71630347) is tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCC(=O)c2cccs2)C1.
What is the InChIKey of tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XDXKFBWDKIWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-7-6-12(9-17)10-20-11-13(18)14-5-4-8-22-14/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).