tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine

C49H73ClN14O13 — CID 158120267

About tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine

tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine (PubChem CID 158120267) has the molecular formula C49H73ClN14O13 and a molecular weight of 1101.66 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine
• PubChem CID: 158120267
• Molecular Formula: C49H73ClN14O13
• Molecular Weight: 1101.66 g/mol
• Exact Mass: 1100.52
• IUPAC Name: tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine
• SMILES: CC(C)(C)OC(=O)NC1(C(N)=O)CCCCC1.CC(C)(C)OC(=O)NC1(C(N)=O)CCN(c2ncccc2N)CC1.CC(C)(C)OC(=O)NC1(C(N)=O)CCN(c2ncccc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C16H23N5O5.C16H25N5O3.C12H22N2O3.C5H3ClN2O2/c1-15(2,3)26-14(23)19-16(13(17)22)6-9-20(10-7-16)12-11(21(24)25)5-4-8-18-12;1-15(2,3)24-14(23)20-16(13(18)22)6-9-21(10-7-16)12-11(17)5-4-8-19-12;1-11(2,3)17-10(16)14-12(9(13)15)7-5-4-6-8-12;6-5-4(8(9)10)2-1-3-7-5/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,22)(H,19,23);4-5,8H,6-7,9-10,17H2,1-3H3,(H2,18,22)(H,20,23);4-8H2,1-3H3,(H2,13,15)(H,14,16);1-3H
• InChIKey: FRNFAVMYVBEYAR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 401.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine?

The IUPAC name of tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine (CID 158120267) is tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine.

What is the SMILES notation for tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine?

The canonical SMILES for tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine is CC(C)(C)OC(=O)NC1(C(N)=O)CCCCC1.CC(C)(C)OC(=O)NC1(C(N)=O)CCN(c2ncccc2N)CC1.CC(C)(C)OC(=O)NC1(C(N)=O)CCN(c2ncccc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine?

The InChIKey is FRNFAVMYVBEYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5.C16H25N5O3.C12H22N2O3.C5H3ClN2O2/c1-15(2,3)26-14(23)19-16(13(17)22)6-9-20(10-7-16)12-11(21(24)25)5-4-8-18-12;1-15(2,3)24-14(23)20-16(13(18)22)6-9-21(10-7-16)12-11(17)5-4-8-19-12;1-11(2,3)17-10(16)14-12(9(13)15)7-5-4-6-8-12;6-5-4(8(9)10)2-1-3-7-5/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,22)(H,19,23);4-5,8H,6-7,9-10,17H2,1-3H3,(H2,18,22)(H,20,23);4-8H2,1-3H3,(H2,13,15)(H,14,16);1-3H.

What are the key properties of tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine?

tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine has a molecular weight of 1101.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine is sourced from PubChem (CID 158120267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).