tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate

C16H22ClN3O3 — CID 86331566

IUPACtert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)c2cccnc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O3/c1-11-10-19(14(21)12-6-5-7-18-13(12)17)8-9-20(11)15(22)23-16(2,3)4/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyGUIMMESRUZOODK-LLVKDONJSA-N
MW339.82 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate (PubChem CID 86331566) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
PubChem CID86331566
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nametert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)c2cccnc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O3/c1-11-10-19(14(21)12-6-5-7-18-13(12)17)8-9-20(11)15(22)23-16(2,3)4/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyGUIMMESRUZOODK-LLVKDONJSA-N
XLogP2.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.82
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

(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate (CID 86331566) is tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)c2cccnc2Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is GUIMMESRUZOODK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-11-10-19(14(21)12-6-5-7-18-13(12)17)8-9-20(11)15(22)23-16(2,3)4/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86331566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).