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

C16H23BrN2O3S — CID 91017287

IUPACtert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
SMILESCc1csc(C(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C16H23BrN2O3S/c1-10-9-23-14(12(10)17)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,13H,5-8H2,1-4H3
InChIKeyDOIZNAKKABXCGG-UHFFFAOYSA-N
MW403.34 g/mol
LogP5.27
Rot. Bonds3

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

tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate (PubChem CID 91017287) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
PubChem CID91017287
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Nametert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
SMILESCc1csc(C(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C16H23BrN2O3S/c1-10-9-23-14(12(10)17)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,13H,5-8H2,1-4H3
InChIKeyDOIZNAKKABXCGG-UHFFFAOYSA-N
XLogP5.27
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 44630658
Tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
CID 91125867
tert-butyl 4-[(E)-C-(3-bromo-4-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 58817743
Tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 59121847
4-[1-(3-bromo-4-methyl-thiophen-2-yl)-1-hydroxyimino-methyl]-piperidine-1-carboxylic Acid tert-butyl Ester
CID 72434573
Tert-butyl 4-[(3-bromo-5-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
CID 90777731
Tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate
CID 91016044
Tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
CID 91347311
tert-butyl 2-bromo-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412295
tert-butyl 2-bromo-7-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466150
tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466183
Tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate
CID 142164342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate (CID 91017287) is tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate is Cc1csc(C(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br.
What is the InChIKey of tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
The InChIKey is DOIZNAKKABXCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-10-9-23-14(12(10)17)13(18-21)11-5-7-19(8-6-11)15(20)22-16(2,3)4/h9,11,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate has a molecular weight of 403.34 g/mol, XLogP of 5.27, 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-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91017287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).