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

C17H25FN4O3 — CID 177274377

IUPACtert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(F)n1
InChIInChI=1S/C17H25FN4O3/c1-11-10-21(8-9-22(11)16(24)25-17(2,3)4)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m0/s1
InChIKeyLGWVACUTWYRMED-NSHDSACASA-N
MW352.41 g/mol
LogP2.03
Rot. Bonds2

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

tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 177274377) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID177274377
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Nametert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(F)n1
InChIInChI=1S/C17H25FN4O3/c1-11-10-21(8-9-22(11)16(24)25-17(2,3)4)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m0/s1
InChIKeyLGWVACUTWYRMED-NSHDSACASA-N
XLogP2.03
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.03
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 (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
CID 118396301
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 177274377) is tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(F)n1.
What is the InChIKey of tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LGWVACUTWYRMED-NSHDSACASA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-11-10-21(8-9-22(11)16(24)25-17(2,3)4)13-7-6-12(15(23)19-5)20-14(13)18/h6-7,11H,8-10H2,1-5H3,(H,19,23)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177274377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).