tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate

C17H24ClN3O3 — CID 66570109

IUPACtert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)c1cccnc1Cl)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-10-6-7-12(11-21)20(4)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3
InChIKeyLZHQBIGHGJXNDZ-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate

tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate (PubChem CID 66570109) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
PubChem CID66570109
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)c1cccnc1Cl)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-10-6-7-12(11-21)20(4)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3
InChIKeyLZHQBIGHGJXNDZ-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.21
H-Bond Donors ≤ 50
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 (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate (CID 66570109) is tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate is CN(C(=O)c1cccnc1Cl)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate?
The InChIKey is LZHQBIGHGJXNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-10-6-7-12(11-21)20(4)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66570109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).