[1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid

C24H31FN4O8 — CID 69317273

About [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid

[1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid (PubChem CID 69317273) has the molecular formula C24H31FN4O8 and a molecular weight of 522.53 g/mol. Its IUPAC name is [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid
• PubChem CID: 69317273
• Molecular Formula: C24H31FN4O8
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.21
• IUPAC Name: [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid
• SMILES: CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1C(N(CCO)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C24H31FN4O8/c1-23(2,3)19(28(11-12-30)22(32)33)18-17(36-16-8-7-14(29(34)35)13-15(16)25)9-10-26-20(18)27-21(31)37-24(4,5)6/h7-10,13,19,30H,11-12H2,1-6H3,(H,32,33)(H,26,27,31)
• InChIKey: UTXHEIHWHSLURX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid?

The IUPAC name of [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid (CID 69317273) is [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid.

What is the SMILES notation for [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid?

The canonical SMILES for [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid is CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1C(N(CCO)C(=O)O)C(C)(C)C.

What is the InChIKey of [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid?

The InChIKey is UTXHEIHWHSLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O8/c1-23(2,3)19(28(11-12-30)22(32)33)18-17(36-16-8-7-14(29(34)35)13-15(16)25)9-10-26-20(18)27-21(31)37-24(4,5)6/h7-10,13,19,30H,11-12H2,1-6H3,(H,32,33)(H,26,27,31).

What are the key properties of [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid?

[1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid has a molecular weight of 522.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 69317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).