tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate

C20H26N2O3 — CID 150372713

IUPACtert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate
SMILESC#Cc1ccc(C(=O)NC2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)17(23)21-20(5)11-13-22(14-12-20)18(24)25-19(2,3)4/h1,7-10H,11-14H2,2-5H3,(H,21,23)
InChIKeyGYBFSJMBNMWHEK-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate (PubChem CID 150372713) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate
PubChem CID150372713
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nametert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate
SMILESC#Cc1ccc(C(=O)NC2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)17(23)21-20(5)11-13-22(14-12-20)18(24)25-19(2,3)4/h1,7-10H,11-14H2,2-5H3,(H,21,23)
InChIKeyGYBFSJMBNMWHEK-UHFFFAOYSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-ethynyl-4-propan-2-yloxypiperidine-1-carboxylate
CID 169312122
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl 4-[[4-[5-ethyl-4-(methylamino)furan-2-yl]-3-methoxybenzoyl]amino]-4-methylpiperidine-1-carboxylate
CID 159010283
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate (CID 150372713) is tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate is C#Cc1ccc(C(=O)NC2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is GYBFSJMBNMWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)17(23)21-20(5)11-13-22(14-12-20)18(24)25-19(2,3)4/h1,7-10H,11-14H2,2-5H3,(H,21,23).
What are the key properties of tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 150372713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).