tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate

C15H19Cl2N3O3 — CID 172648294

IUPACtert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)ncc2Cl)C1
InChIInChI=1S/C15H19Cl2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)19-13(21)10-6-12(17)18-7-11(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyBIFHHZKRZWHKIG-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 172648294) has the molecular formula C15H19Cl2N3O3 and a molecular weight of 360.24 g/mol. Its IUPAC name is tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID172648294
Molecular FormulaC15H19Cl2N3O3
Molecular Weight360.24 g/mol
Exact Mass359.08
IUPAC Nametert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)ncc2Cl)C1
InChIInChI=1S/C15H19Cl2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)19-13(21)10-6-12(17)18-7-11(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyBIFHHZKRZWHKIG-UHFFFAOYSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 69401716
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 91552011
tert-butyl 3-[(5-phenylpyridazine-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 122590937
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate (CID 172648294) is tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cl)ncc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BIFHHZKRZWHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)19-13(21)10-6-12(17)18-7-11(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 360.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172648294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).