tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C16H20BrN5O5 — CID 171095296

IUPACtert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc([N+](=O)[O-])c(C#N)c2Br)[C@@H](CO)C1
InChIInChI=1S/C16H20BrN5O5/c1-16(2,3)27-15(24)20-4-5-21(10(8-20)9-23)14-13(17)11(6-18)12(7-19-14)22(25)26/h7,10,23H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyDCLBVLPRRPXODB-SNVBAGLBSA-N
MW442.27 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 171095296) has the molecular formula C16H20BrN5O5 and a molecular weight of 442.27 g/mol. Its IUPAC name is tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID171095296
Molecular FormulaC16H20BrN5O5
Molecular Weight442.27 g/mol
Exact Mass441.06
IUPAC Nametert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc([N+](=O)[O-])c(C#N)c2Br)[C@@H](CO)C1
InChIInChI=1S/C16H20BrN5O5/c1-16(2,3)27-15(24)20-4-5-21(10(8-20)9-23)14-13(17)11(6-18)12(7-19-14)22(25)26/h7,10,23H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyDCLBVLPRRPXODB-SNVBAGLBSA-N
XLogP2.04
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane
CID 145479656
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175884049
(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 138680292
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 171095296) is tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc([N+](=O)[O-])c(C#N)c2Br)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is DCLBVLPRRPXODB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20BrN5O5/c1-16(2,3)27-15(24)20-4-5-21(10(8-20)9-23)14-13(17)11(6-18)12(7-19-14)22(25)26/h7,10,23H,4-5,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171095296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).