tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate

C15H21ClN4O4 — CID 133499427

IUPACtert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(Cl)cc2[N+](=O)[O-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN4O4/c1-10-9-18(5-6-19(10)14(21)24-15(2,3)4)13-12(20(22)23)7-11(16)8-17-13/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyOZELICFMJKISQA-SNVBAGLBSA-N
MW356.81 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate (PubChem CID 133499427) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
PubChem CID133499427
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Nametert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(Cl)cc2[N+](=O)[O-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN4O4/c1-10-9-18(5-6-19(10)14(21)24-15(2,3)4)13-12(20(22)23)7-11(16)8-17-13/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyOZELICFMJKISQA-SNVBAGLBSA-N
XLogP3.09
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541
methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138653
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
tert-butyl 4-[3-(1-hydroxyethoxy)pyrazin-2-yl]-2-methylpiperazine-1-carboxylate
CID 69365272
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate (CID 133499427) is tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(Cl)cc2[N+](=O)[O-])CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is OZELICFMJKISQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-10-9-18(5-6-19(10)14(21)24-15(2,3)4)13-12(20(22)23)7-11(16)8-17-13/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 133499427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).