tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate

C15H24N2O2S — CID 107092466

IUPACtert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-7-5-11(9-17)13(16-4)12-6-8-20-10-12/h6,8,10-11,13,16H,5,7,9H2,1-4H3
InChIKeyGNYIBCPWQRYXSJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092466) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092466
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-7-5-11(9-17)13(16-4)12-6-8-20-10-12/h6,8,10-11,13,16H,5,7,9H2,1-4H3
InChIKeyGNYIBCPWQRYXSJ-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092239
tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092435
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
CID 103783574
tert-butyl 3-[(3-methoxypyrazin-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092671
tert-butyl 3-[hydrazinyl-(5-methylthiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107093189
tert-butyl 3-[methylamino-(2-propylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092403
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate (CID 107092466) is tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate is CNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GNYIBCPWQRYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-7-5-11(9-17)13(16-4)12-6-8-20-10-12/h6,8,10-11,13,16H,5,7,9H2,1-4H3.
What are the key properties of tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 296.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).