tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C17H25ClN2O2S — CID 104538100

IUPACtert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCc3sc(Cl)cc32)C1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-7-6-11(10-20)9-19-13-4-5-14-12(13)8-15(18)23-14/h8,11,13,19H,4-7,9-10H2,1-3H3
InChIKeyGNUYOVKCLUAWPS-UHFFFAOYSA-N
MW356.92 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 104538100) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID104538100
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Nametert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCc3sc(Cl)cc32)C1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-7-6-11(10-20)9-19-13-4-5-14-12(13)8-15(18)23-14/h8,11,13,19H,4-7,9-10H2,1-3H3
InChIKeyGNUYOVKCLUAWPS-UHFFFAOYSA-N
XLogP4.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 104538100) is tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CCc3sc(Cl)cc32)C1.
What is the InChIKey of tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GNUYOVKCLUAWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-7-6-11(10-20)9-19-13-4-5-14-12(13)8-15(18)23-14/h8,11,13,19H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 356.92 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104538100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).