(4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate

C22H22N2O6 — CID 46180729

About (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate

(4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate (PubChem CID 46180729) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate
• PubChem CID: 46180729
• Molecular Formula: C22H22N2O6
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.15
• IUPAC Name: (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate
• SMILES: CC1=C(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
• InChI: InChI=1S/C22H22N2O6/c1-12-10-16-18(13(2)22(8-9-22)21(3,27)19(16)25)17(12)11-23-20(26)30-15-6-4-14(5-7-15)24(28)29/h4-7,10,27H,8-9,11H2,1-3H3,(H,23,26)/t21-/m0/s1
• InChIKey: MWRGBNWTDGYHOY-NRFANRHFSA-N
• XLogP: 3.37
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	3.37
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 (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate (CID 46180729) is (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate is CC1=C(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.

What is the InChIKey of (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate?

The InChIKey is MWRGBNWTDGYHOY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-12-10-16-18(13(2)22(8-9-22)21(3,27)19(16)25)17(12)11-23-20(26)30-15-6-4-14(5-7-15)24(28)29/h4-7,10,27H,8-9,11H2,1-3H3,(H,23,26)/t21-/m0/s1.

What are the key properties of (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate?

(4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate has a molecular weight of 410.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate is sourced from PubChem (CID 46180729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).