tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

C15H21NO3S — CID 81004290

IUPACtert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H21NO3S/c1-10-7-8-12(20-10)13(17)16-9-5-6-11(16)14(18)19-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyTUZRMUOXJRZRBD-NSHDSACASA-N
MW295.40 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 81004290) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID81004290
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H21NO3S/c1-10-7-8-12(20-10)13(17)16-9-5-6-11(16)14(18)19-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyTUZRMUOXJRZRBD-NSHDSACASA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 81000153
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 80998731
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 81004290) is tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is TUZRMUOXJRZRBD-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-7-8-12(20-10)13(17)16-9-5-6-11(16)14(18)19-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81004290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).