tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate

C17H24ClN3O3 — CID 66569724

IUPACtert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-6-12(7-10-21)11-20-15(22)13-5-4-8-19-14(13)18/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyJMCNHMZGBNRMLS-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 66569724) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID66569724
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-6-12(7-10-21)11-20-15(22)13-5-4-8-19-14(13)18/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyJMCNHMZGBNRMLS-UHFFFAOYSA-N
XLogP3.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.11
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 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
2-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]pyridine-3-carboxamide
CID 61053293
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 66569724) is tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccnc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is JMCNHMZGBNRMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-6-12(7-10-21)11-20-15(22)13-5-4-8-19-14(13)18/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66569724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).