tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate

C16H25ClN2O2S — CID 107092301

IUPACtert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCNC(Cc1ccc(Cl)s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN2O2S/c1-16(2,3)21-15(20)19-8-7-11(10-19)13(18-4)9-12-5-6-14(17)22-12/h5-6,11,13,18H,7-10H2,1-4H3
InChIKeyZADJVKARJQIMMP-UHFFFAOYSA-N
MW344.91 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092301) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092301
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCNC(Cc1ccc(Cl)s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN2O2S/c1-16(2,3)21-15(20)19-8-7-11(10-19)13(18-4)9-12-5-6-14(17)22-12/h5-6,11,13,18H,7-10H2,1-4H3
InChIKeyZADJVKARJQIMMP-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582
tert-butyl 3-[1-(methylamino)but-3-enyl]pyrrolidine-1-carboxylate
CID 107092236
1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392751
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl (3R)-3-[(1R)-3-hydroxy-1-(methylamino)propyl]piperidine-1-carboxylate
CID 97167731
2-(5-chlorothiophen-2-yl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 65334443
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658
tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate (CID 107092301) is tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate is CNC(Cc1ccc(Cl)s1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZADJVKARJQIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-16(2,3)21-15(20)19-8-7-11(10-19)13(18-4)9-12-5-6-14(17)22-12/h5-6,11,13,18H,7-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 344.91 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).