tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

C17H27BrN2O2S — CID 107244377

IUPACtert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(NCCC1CCCN1C(=O)OC(C)(C)C)c1sccc1Br
InChIInChI=1S/C17H27BrN2O2S/c1-12(15-14(18)8-11-23-15)19-9-7-13-6-5-10-20(13)16(21)22-17(2,3)4/h8,11-13,19H,5-7,9-10H2,1-4H3
InChIKeyOUYZRUPVBJKVEF-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244377) has the molecular formula C17H27BrN2O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107244377
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(NCCC1CCCN1C(=O)OC(C)(C)C)c1sccc1Br
InChIInChI=1S/C17H27BrN2O2S/c1-12(15-14(18)8-11-23-15)19-9-7-13-6-5-10-20(13)16(21)22-17(2,3)4/h8,11-13,19H,5-7,9-10H2,1-4H3
InChIKeyOUYZRUPVBJKVEF-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[1-(furan-3-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244595
tert-butyl 2-[[1-(5-bromofuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 107093651
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-cyclopropylcarbamate
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tert-butyl 2-[2-(1-cyclopropylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244471
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244540
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl (2R)-2-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 86331293
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (CID 107244377) is tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is CC(NCCC1CCCN1C(=O)OC(C)(C)C)c1sccc1Br.
What is the InChIKey of tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is OUYZRUPVBJKVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-12(15-14(18)8-11-23-15)19-9-7-13-6-5-10-20(13)16(21)22-17(2,3)4/h8,11-13,19H,5-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).