tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate

C18H23BrN2O2 — CID 15850389

IUPACtert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
SMILESC#CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h1,6-9,20H,10-13H2,2-4H3
InChIKeyFFRAGLRJPMYCSN-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate

tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate (PubChem CID 15850389) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
PubChem CID15850389
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Nametert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
SMILESC#CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h1,6-9,20H,10-13H2,2-4H3
InChIKeyFFRAGLRJPMYCSN-UHFFFAOYSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-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 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate
CID 11070414
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 4-ethynyl-4-propan-2-yloxypiperidine-1-carboxylate
CID 169312122
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate (CID 15850389) is tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate is C#CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate?
The InChIKey is FFRAGLRJPMYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h1,6-9,20H,10-13H2,2-4H3.
What are the key properties of tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate?
tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate has a molecular weight of 379.30 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate is sourced from PubChem (CID 15850389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).