tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C31H47ClN6O8 — CID 159526992

IUPACtert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C15H21N3O4.C9H18N2O2.C6H4ClNO2.CH4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-2-1-4(3-8-5)6(9)10;/h4-5,10H,6-9H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;1-3H,(H,9,10);1H4
InChIKeyMCMZADYDVNXXCD-UHFFFAOYSA-N
MW667.20 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 159526992) has the molecular formula C31H47ClN6O8 and a molecular weight of 667.20 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID159526992
Molecular FormulaC31H47ClN6O8
Molecular Weight667.20 g/mol
Exact Mass666.31
IUPAC Nametert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C15H21N3O4.C9H18N2O2.C6H4ClNO2.CH4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-2-1-4(3-8-5)6(9)10;/h4-5,10H,6-9H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;1-3H,(H,9,10);1H4
InChIKeyMCMZADYDVNXXCD-UHFFFAOYSA-N
XLogP4.73
TPSA174.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.20
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
6-[4-(4-Propan-2-ylpiperazine-1-carbonyl)oxypiperidin-1-yl]pyridine-3-carboxylic acid
CID 71522268
2-[4-[2-(Butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 16033196
Ethyl 5-chloro-6-(4-(tetrahydro-2H-pyran-2-ylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580044
Isopropyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580185
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098
6-(4-((Tert-butoxy)carbonyl)piperazin-1-yl)pyridine-3-carboxylic acid
CID 2771823
5-Chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid
CID 54581187
5-Chloro-6-piperazin-1-yl-nicotinic acid
CID 2771794
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 159526992) is tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is C.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MCMZADYDVNXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.C9H18N2O2.C6H4ClNO2.CH4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-2-1-4(3-8-5)6(9)10;/h4-5,10H,6-9H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;1-3H,(H,9,10);1H4.
What are the key properties of tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 667.20 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;6-chloropyridine-3-carboxylic acid;methane;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).