[[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C₁₈H₃₁N₄O₅P — CID 176798964

About [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 176798964) has the molecular formula C₁₈H₃₁N₄O₅P and a molecular weight of 415.45 g/mol. Its IUPAC name is [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

• Compound Name: [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
• PubChem CID: 176798964
• Molecular Formula: C₁₈H₃₁N₄O₅P
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.21
• IUPAC Name: [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
• SMILES: [2H]CC1OC(n2ccc([N+](=O)[O-])c2)CC1OP(O/C=N/CC)N(C(C)C)C(C)C
• InChI: InChI=1S/C18H31N4O5P/c1-7-19-12-25-28(21(13(2)3)14(4)5)27-17-10-18(26-15(17)6)20-9-8-16(11-20)22(23)24/h8-9,11-15,17-18H,7,10H2,1-6H3/b19-12+/i6D
• InChIKey: COQZTPFYNZURAF-HEDFUQCESA-N
• XLogP: 4.50
• TPSA: 91.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?

The IUPAC name of [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 176798964) is [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

What is the SMILES notation for [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?

The canonical SMILES for [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is [2H]CC1OC(n2ccc([N+](=O)[O-])c2)CC1OP(O/C=N/CC)N(C(C)C)C(C)C.

What is the InChIKey of [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?

The InChIKey is COQZTPFYNZURAF-HEDFUQCESA-N. The full InChI is InChI=1S/C18H31N4O5P/c1-7-19-12-25-28(21(13(2)3)14(4)5)27-17-10-18(26-15(17)6)20-9-8-16(11-20)22(23)24/h8-9,11-15,17-18H,7,10H2,1-6H3/b19-12+/i6D.

What are the key properties of [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?

[[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 415.45 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 176798964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176798964 — identifiers, structure, computed properties (public domain)

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