tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate

C17H24ClN3O4 — CID 178182430

IUPACtert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(Cl)n1
InChIInChI=1S/C17H24ClN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1
InChIKeyGREQWHSMBLTTGN-LLVKDONJSA-N
MW369.85 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 178182430) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID178182430
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nametert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(Cl)n1
InChIInChI=1S/C17H24ClN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1
InChIKeyGREQWHSMBLTTGN-LLVKDONJSA-N
XLogP2.97
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
CID 177060297
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 178182430) is tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(Cl)n1.
What is the InChIKey of tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is GREQWHSMBLTTGN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178182430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).