tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate

C18H26FN3O4 — CID 177274369

IUPACtert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)n1
InChIInChI=1S/C18H26FN3O4/c1-11-10-22(17(24)26-18(3,4)5)12(2)9-21(11)14-8-7-13(16(23)25-6)20-15(14)19/h7-8,11-12H,9-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyWLWCXAWWIFCDAF-NWDGAFQWSA-N
MW367.42 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177274369) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID177274369
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Nametert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)n1
InChIInChI=1S/C18H26FN3O4/c1-11-10-22(17(24)26-18(3,4)5)12(2)9-21(11)14-8-7-13(16(23)25-6)20-15(14)19/h7-8,11-12H,9-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyWLWCXAWWIFCDAF-NWDGAFQWSA-N
XLogP2.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.84
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

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
2-tert-butyl 6-methyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2,6-dicarboxylate
CID 72207455
Methyl 6-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394503
5-[(Tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid
CID 121229878
Methyl 5-(dimethylamino)-2-pyridinecarboxylate
CID 13730706
Methyl 5-(tert-Butoxycarbonylamino)picolinate
CID 14842342
methyl 6-cyano-5-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyridine-2-carboxylate
CID 125536636
Methyl 6-cyano-5-(2-cyclopropyl-6-methylmorpholin-4-yl)pyridine-2-carboxylate
CID 126817020
5-(N-carbomethoxy-N-p-fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 54294099
Methyl 6-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinate
CID 58073389
methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
CID 59432832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate (CID 177274369) is tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate is COC(=O)c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)n1.
What is the InChIKey of tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WLWCXAWWIFCDAF-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-11-10-22(17(24)26-18(3,4)5)12(2)9-21(11)14-8-7-13(16(23)25-6)20-15(14)19/h7-8,11-12H,9-10H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177274369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).