tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H23NO3S — CID 80998732

IUPACtert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H23NO3S/c1-5-11-8-9-13(21-11)14(18)17-10-6-7-12(17)15(19)20-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m1/s1
InChIKeyXMAZRFUTBMPXRJ-GFCCVEGCSA-N
MW309.43 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 80998732) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID80998732
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H23NO3S/c1-5-11-8-9-13(21-11)14(18)17-10-6-7-12(17)15(19)20-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m1/s1
InChIKeyXMAZRFUTBMPXRJ-GFCCVEGCSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl (2S)-1-(1-ethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 115535793
1-[1-(5-ethylthiophene-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79540609
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
tert-butyl (2R)-1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 81000153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 80998732) is tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCc1ccc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is XMAZRFUTBMPXRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-11-8-9-13(21-11)14(18)17-10-6-7-12(17)15(19)20-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80998732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).