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

C17H26N2O3S — CID 71647669

IUPACtert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CCCN1C(=O)OC(C)(C)C)C(=O)Cc1ccsc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)19-8-5-6-14(19)11-18(4)15(20)10-13-7-9-23-12-13/h7,9,12,14H,5-6,8,10-11H2,1-4H3
InChIKeyGJRGDXHQTIGDDJ-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.15
Rot. Bonds4

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

tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71647669) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71647669
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CCCN1C(=O)OC(C)(C)C)C(=O)Cc1ccsc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)19-8-5-6-14(19)11-18(4)15(20)10-13-7-9-23-12-13/h7,9,12,14H,5-6,8,10-11H2,1-4H3
InChIKeyGJRGDXHQTIGDDJ-UHFFFAOYSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 97167266
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
tert-butyl 2-[2-(thiophen-3-ylmethylamino)propyl]piperidine-1-carboxylate
CID 103723994
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
N-methyl-N-[[(2S)-piperidin-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 97164135
tert-butyl N-methyl-N-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]carbamate
CID 71647148
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
tert-butyl 2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71633264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate (CID 71647669) is tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate is CN(CC1CCCN1C(=O)OC(C)(C)C)C(=O)Cc1ccsc1.
What is the InChIKey of tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GJRGDXHQTIGDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)19-8-5-6-14(19)11-18(4)15(20)10-13-7-9-23-12-13/h7,9,12,14H,5-6,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).