tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H23NO3S — CID 80999187

IUPACtert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C16H23NO3S/c1-10-9-13(21-11(10)2)14(18)17-8-6-7-12(17)15(19)20-16(3,4)5/h9,12H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyDSMVCWZETONGPA-GFCCVEGCSA-N
MW309.43 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 80999187) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID80999187
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C16H23NO3S/c1-10-9-13(21-11(10)2)14(18)17-8-6-7-12(17)15(19)20-16(3,4)5/h9,12H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyDSMVCWZETONGPA-GFCCVEGCSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
tert-butyl (2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 80998731
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl N-[(1R)-1-[(2R)-1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]ethyl]carbamate
CID 52500238
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 80999187) is tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)sc1C.
What is the InChIKey of tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is DSMVCWZETONGPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-9-13(21-11(10)2)14(18)17-8-6-7-12(17)15(19)20-16(3,4)5/h9,12H,6-8H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80999187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).