methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H24N3O7P — CID 15956153

About methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 15956153) has the molecular formula C20H24N3O7P and a molecular weight of 449.40 g/mol. Its IUPAC name is methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 15956153
• Molecular Formula: C20H24N3O7P
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.14
• IUPAC Name: methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OC[C@@H]1C/C1=C/n1cc(C)c(=O)[nH]c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H24N3O7P/c1-13-10-23(20(26)21-18(13)24)11-15-9-16(15)12-29-31(27,22-14(2)19(25)28-3)30-17-7-5-4-6-8-17/h4-8,10-11,14,16H,9,12H2,1-3H3,(H,22,27)(H,21,24,26)/b15-11-/t14?,16-,31?/m0/s1
• InChIKey: KGKFUIQFEGNZHX-QWRUJTPXSA-N
• XLogP: 2.06
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 15956153) is methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OC[C@@H]1C/C1=C/n1cc(C)c(=O)[nH]c1=O)Oc1ccccc1.

What is the InChIKey of methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KGKFUIQFEGNZHX-QWRUJTPXSA-N. The full InChI is InChI=1S/C20H24N3O7P/c1-13-10-23(20(26)21-18(13)24)11-15-9-16(15)12-29-31(27,22-14(2)19(25)28-3)30-17-7-5-4-6-8-17/h4-8,10-11,14,16H,9,12H2,1-3H3,(H,22,27)(H,21,24,26)/b15-11-/t14?,16-,31?/m0/s1.

What are the key properties of methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 449.40 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(1R,2Z)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 15956153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).