tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid

C30H40Cl4N6O7 — CID 158145564

IUPACtert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1cc(Cl)cc(Cl)n1
InChIInChI=1S/C15H19Cl2N3O3.C9H18N2O2.C6H3Cl2NO2/c1-15(2,3)23-14(22)20-6-4-19(5-7-20)13(21)11-8-10(16)9-12(17)18-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-3-1-4(6(10)11)9-5(8)2-3/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,10,11)
InChIKeyFULYUKCFQQGOPF-UHFFFAOYSA-N
MW738.50 g/mol
LogP5.99
Rot. Bonds2

About tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid

tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid (PubChem CID 158145564) has the molecular formula C30H40Cl4N6O7 and a molecular weight of 738.50 g/mol. Its IUPAC name is tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid
PubChem CID158145564
Molecular FormulaC30H40Cl4N6O7
Molecular Weight738.50 g/mol
Exact Mass736.17
IUPAC Nametert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1cc(Cl)cc(Cl)n1
InChIInChI=1S/C15H19Cl2N3O3.C9H18N2O2.C6H3Cl2NO2/c1-15(2,3)23-14(22)20-6-4-19(5-7-20)13(21)11-8-10(16)9-12(17)18-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-3-1-4(6(10)11)9-5(8)2-3/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,10,11)
InChIKeyFULYUKCFQQGOPF-UHFFFAOYSA-N
XLogP5.99
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.50
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 158438330
CID 158438330
4-chloro-N-methylpyridine-2-carboxamide;methyl 4-chloropyridine-2-carboxylate;N-methylmethanamine;pyridine-2-carboxylic acid
CID 158575382
N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;2-[[benzyl(methyl)amino]methyl]-6-chloropyridin-4-amine;4,6-dichloropyridine-2-carboxylic acid;N-[(4,6-dichloro-2-pyridinyl)methyl]-N-methyl-1-phenylmethanamine
CID 159198004
6-Bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate
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4-chloro-N-(cyclopropylmethyl)pyridine-2-carboxamide;4-chloropyridine-2-carboxylic acid
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4-chloropyridine-2-carboxylic acid;4-chloro-N-(trideuteriomethyl)pyridine-2-carboxamide;methane;trideuteriomethanamine;hydrochloride
CID 160160671
6-chloro-N-methyl-4-morpholin-4-ylpyridine-2-carboxamide;6-chloro-4-morpholin-4-ylpyridine-2-carboxylic acid
CID 161764774
4-chloro-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide;4-chloropyridine-2-carboxylic acid;N',N'-dimethylethane-1,2-diamine;thionyl dichloride
CID 161982887
4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
CID 162090031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid (CID 158145564) is tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1cc(Cl)cc(Cl)n1.
What is the InChIKey of tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid?
The InChIKey is FULYUKCFQQGOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O3.C9H18N2O2.C6H3Cl2NO2/c1-15(2,3)23-14(22)20-6-4-19(5-7-20)13(21)11-8-10(16)9-12(17)18-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-3-1-4(6(10)11)9-5(8)2-3/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,10,11).
What are the key properties of tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid?
tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid has a molecular weight of 738.50 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid is sourced from PubChem (CID 158145564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).