tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride

C82H112BCl4N13O11 — CID 167595799

About tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride

tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride (PubChem CID 167595799) has the molecular formula C82H112BCl4N13O11 and a molecular weight of 1608.50 g/mol. Its IUPAC name is tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride
• PubChem CID: 167595799
• Molecular Formula: C82H112BCl4N13O11
• Molecular Weight: 1608.50 g/mol
• Exact Mass: 1605.75
• IUPAC Name: tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC2=CCCCC2)cn1.CC(C)(C)OC(N)=O.CN1N=C(C(=O)Nc2ccc(CC3=CCCCC3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Cl.ClCc1ccc(Cl)nc1.Clc1ccc(CC2=CCCCC2)cn1.Nc1ccc(CC2=CCCCC2)cn1.OB(O)C1=CCCCC1
• InChI: InChI=1S/C18H22N4O2.C17H24N2O2.C12H14ClN.C12H16N2.C6H11BO2.C6H5Cl2N.C6H8N2O3.C5H11NO2.ClH/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;1-17(2,3)21-16(20)19-15-10-9-14(12-18-15)11-13-7-5-4-6-8-13;2*13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-3-5-1-2-6(8)9-4-5;1-8-5(9)3-2-4(7-8)6(10)11;1-5(2,3)8-4(6)7;/h5,7,9,12H,2-4,6,8,10-11H2,1H3,(H,19,20,24);7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,19,20);4,6-7,9H,1-3,5,8H2;4,6-7,9H,1-3,5,8H2,(H2,13,14);4,8-9H,1-3,5H2;1-2,4H,3H2;2-3H2,1H3,(H,10,11);1-3H3,(H2,6,7);1H
• InChIKey: JXWKGRQPFQUSON-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 353.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.50
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride (CID 167595799) is tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(CC2=CCCCC2)cn1.CC(C)(C)OC(N)=O.CN1N=C(C(=O)Nc2ccc(CC3=CCCCC3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Cl.ClCc1ccc(Cl)nc1.Clc1ccc(CC2=CCCCC2)cn1.Nc1ccc(CC2=CCCCC2)cn1.OB(O)C1=CCCCC1.

What is the InChIKey of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride?

The InChIKey is JXWKGRQPFQUSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C17H24N2O2.C12H14ClN.C12H16N2.C6H11BO2.C6H5Cl2N.C6H8N2O3.C5H11NO2.ClH/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;1-17(2,3)21-16(20)19-15-10-9-14(12-18-15)11-13-7-5-4-6-8-13;2*13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-3-5-1-2-6(8)9-4-5;1-8-5(9)3-2-4(7-8)6(10)11;1-5(2,3)8-4(6)7;/h5,7,9,12H,2-4,6,8,10-11H2,1H3,(H,19,20,24);7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,19,20);4,6-7,9H,1-3,5,8H2;4,6-7,9H,1-3,5,8H2,(H2,13,14);4,8-9H,1-3,5H2;1-2,4H,3H2;2-3H2,1H3,(H,10,11);1-3H3,(H2,6,7);1H.

What are the key properties of tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride?

tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride has a molecular weight of 1608.50 g/mol, XLogP of 17.58, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl carbamate;tert-butyl N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]carbamate;2-chloro-5-(chloromethyl)pyridine;2-chloro-5-(cyclohexen-1-ylmethyl)pyridine;cyclohexen-1-ylboronic acid;5-(cyclohexen-1-ylmethyl)pyridin-2-amine;N-[5-(cyclohexen-1-ylmethyl)-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).