tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate

C15H21BrN2O3S — CID 91347311

IUPACtert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N=O)c2sccc2Br)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyBQCCUCZPRXGDML-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate (PubChem CID 91347311) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
PubChem CID91347311
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Nametert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N=O)c2sccc2Br)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyBQCCUCZPRXGDML-UHFFFAOYSA-N
XLogP4.97
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244377
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate
CID 103785654
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate (CID 91347311) is tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N=O)c2sccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The InChIKey is BQCCUCZPRXGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-7-4-10(5-8-18)12(17-20)13-11(16)6-9-22-13/h6,9-10,12H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate has a molecular weight of 389.32 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91347311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).