tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate

C19H24ClN3O4 — CID 69401716

IUPACtert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3ccoc23)CC1
InChIInChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)23-7-4-11(5-8-23)22-17(24)13-10-14(20)15(21)12-6-9-26-16(12)13/h6,9-11H,4-5,7-8,21H2,1-3H3,(H,22,24)
InChIKeyTUXBEIOKCJRGSB-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 69401716) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
PubChem CID69401716
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nametert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3ccoc23)CC1
InChIInChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)23-7-4-11(5-8-23)22-17(24)13-10-14(20)15(21)12-6-9-26-16(12)13/h6,9-11H,4-5,7-8,21H2,1-3H3,(H,22,24)
InChIKeyTUXBEIOKCJRGSB-UHFFFAOYSA-N
XLogP3.80
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 69401231
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
4-amino-5-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-benzofuran-7-carboxamide;hydrochloride
CID 23627252
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 4-(7-carbamoyl-1-benzofuran-4-yl)piperidine-1-carboxylate
CID 166523451
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-(1-benzofuran-4-carbonylamino)piperidine-1-carboxylate
CID 66639098
methyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561576
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate (CID 69401716) is tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3ccoc23)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is TUXBEIOKCJRGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)23-7-4-11(5-8-23)22-17(24)13-10-14(20)15(21)12-6-9-26-16(12)13/h6,9-11H,4-5,7-8,21H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 69401716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).