tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate

C17H28N2O2S — CID 129425463

IUPACtert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](c1cccs1)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O2S/c1-13(15-7-6-10-22-15)18(5)11-14-8-9-19(12-14)16(20)21-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyQNQUFHBTEHDQMQ-ZIAGYGMSSA-N
MW324.49 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 129425463) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID129425463
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](c1cccs1)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O2S/c1-13(15-7-6-10-22-15)18(5)11-14-8-9-19(12-14)16(20)21-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyQNQUFHBTEHDQMQ-ZIAGYGMSSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-amino-3-(thiophen-2-yl)propyl]-N-methylcarbamate
CID 155970858
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
tert-butyl 6-thiophen-2-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10706828
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
5-Methylidene-3-(thiophen-2-ylmethyl)-1,3-oxazolidin-2-one
CID 164676148
3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
CID 26821258
3-[2-[methyl-[(1S)-1-thiophen-2-ylethyl]amino]ethyl]-1,3-oxazolidin-2-one
CID 95158751
tert-butyl N-methyl-N-[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 97593350
7-Methyl-2-[(3-methylthiophen-2-yl)methyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 137999284
tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-propylcarbamate
CID 146612126
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate (CID 129425463) is tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate is C[C@H](c1cccs1)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QNQUFHBTEHDQMQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13(15-7-6-10-22-15)18(5)11-14-8-9-19(12-14)16(20)21-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129425463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).