tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate

C22H31BrN4O5 — CID 176621299

About tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate (PubChem CID 176621299) has the molecular formula C22H31BrN4O5 and a molecular weight of 511.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
• PubChem CID: 176621299
• Molecular Formula: C22H31BrN4O5
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCCC2)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H31BrN4O5/c1-22(2,3)32-21(29)25-17-9-5-4-8-16(17)24-19-15(20(28)26-10-6-7-11-26)12-14(23)13-18(19)27(30)31/h12-13,16-17,24H,4-11H2,1-3H3,(H,25,29)/t16-,17+/m1/s1
• InChIKey: VQLTZLHGWGYWOG-SJORKVTESA-N
• XLogP: 4.84
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate (CID 176621299) is tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCCC2)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate?

The InChIKey is VQLTZLHGWGYWOG-SJORKVTESA-N. The full InChI is InChI=1S/C22H31BrN4O5/c1-22(2,3)32-21(29)25-17-9-5-4-8-16(17)24-19-15(20(28)26-10-6-7-11-26)12-14(23)13-18(19)27(30)31/h12-13,16-17,24H,4-11H2,1-3H3,(H,25,29)/t16-,17+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate has a molecular weight of 511.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate is sourced from PubChem (CID 176621299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).