tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate

C17H25ClN4O3 — CID 178182435

IUPACtert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(Cl)n1
InChIInChI=1S/C17H25ClN4O3/c1-11-10-21(16(24)25-17(2,3)4)8-9-22(11)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m1/s1
InChIKeyVKRGPPXVVMNKGR-LLVKDONJSA-N
MW368.87 g/mol
LogP2.54
Rot. Bonds2

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

tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 178182435) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID178182435
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Nametert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(Cl)n1
InChIInChI=1S/C17H25ClN4O3/c1-11-10-21(16(24)25-17(2,3)4)8-9-22(11)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m1/s1
InChIKeyVKRGPPXVVMNKGR-LLVKDONJSA-N
XLogP2.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
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 (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 177274377
tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
CID 177060297
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 178182435) is tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate is CNC(=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-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VKRGPPXVVMNKGR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-11-10-21(16(24)25-17(2,3)4)8-9-22(11)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 368.87 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178182435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).