tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile

C34H45ClN8O8 — CID 159365851

IUPACtert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Oc1cncc(C#N)c1.N#Cc1cncc(O)c1
InChIInChI=1S/C17H22N4O4.C11H19ClN2O3.C6H4N2O/c1-12-11-20(15(22)25-17(2,3)4)5-6-21(12)16(23)24-14-7-13(8-18)9-19-10-14;1-8-7-13(5-6-14(8)9(12)15)10(16)17-11(2,3)4;7-2-5-1-6(9)4-8-3-5/h7,9-10,12H,5-6,11H2,1-4H3;8H,5-7H2,1-4H3;1,3-4,9H/t12-;8-;/m11./s1
InChIKeyLJCSSMSQUYFYCI-IOGLZJAQSA-N
MW729.24 g/mol
LogP5.34
Rot. Bonds1

About tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile

tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile (PubChem CID 159365851) has the molecular formula C34H45ClN8O8 and a molecular weight of 729.24 g/mol. Its IUPAC name is tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile
PubChem CID159365851
Molecular FormulaC34H45ClN8O8
Molecular Weight729.24 g/mol
Exact Mass728.30
IUPAC Nametert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Oc1cncc(C#N)c1.N#Cc1cncc(O)c1
InChIInChI=1S/C17H22N4O4.C11H19ClN2O3.C6H4N2O/c1-12-11-20(15(22)25-17(2,3)4)5-6-21(12)16(23)24-14-7-13(8-18)9-19-10-14;1-8-7-13(5-6-14(8)9(12)15)10(16)17-11(2,3)4;7-2-5-1-6(9)4-8-3-5/h7,9-10,12H,5-6,11H2,1-4H3;8H,5-7H2,1-4H3;1,3-4,9H/t12-;8-;/m11./s1
InChIKeyLJCSSMSQUYFYCI-IOGLZJAQSA-N
XLogP5.34
TPSA202.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 135320872
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 168510137
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile?
The IUPAC name of tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile (CID 159365851) is tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile?
The canonical SMILES for tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Oc1cncc(C#N)c1.N#Cc1cncc(O)c1.
What is the InChIKey of tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile?
The InChIKey is LJCSSMSQUYFYCI-IOGLZJAQSA-N. The full InChI is InChI=1S/C17H22N4O4.C11H19ClN2O3.C6H4N2O/c1-12-11-20(15(22)25-17(2,3)4)5-6-21(12)16(23)24-14-7-13(8-18)9-19-10-14;1-8-7-13(5-6-14(8)9(12)15)10(16)17-11(2,3)4;7-2-5-1-6(9)4-8-3-5/h7,9-10,12H,5-6,11H2,1-4H3;8H,5-7H2,1-4H3;1,3-4,9H/t12-;8-;/m11./s1.
What are the key properties of tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile?
tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile has a molecular weight of 729.24 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile is sourced from PubChem (CID 159365851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).