tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C17H24ClN3O3 — CID 178149080

IUPACtert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)c2ccc(Cl)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O3/c1-12-10-20(7-8-21(12)16(23)24-17(2,3)4)11-15(22)14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m1/s1
InChIKeyBIOWCZYWTZHVSN-GFCCVEGCSA-N
MW353.85 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149080) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149080
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)c2ccc(Cl)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O3/c1-12-10-20(7-8-21(12)16(23)24-17(2,3)4)11-15(22)14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m1/s1
InChIKeyBIOWCZYWTZHVSN-GFCCVEGCSA-N
XLogP2.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
tert-butyl (2R)-2-methyl-4-[(3-methylsulfanylpyrazin-2-yl)methyl]piperazine-1-carboxylate
CID 97168480
tert-butyl (2S)-2-methyl-4-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 95777075
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 178149080) is tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(=O)c2ccc(Cl)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BIOWCZYWTZHVSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-12-10-20(7-8-21(12)16(23)24-17(2,3)4)11-15(22)14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).