[ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C23H25FN5O12P — CID 140522941

About [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

[ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 140522941) has the molecular formula C23H25FN5O12P and a molecular weight of 613.45 g/mol. Its IUPAC name is [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 140522941
• Molecular Formula: C23H25FN5O12P
• Molecular Weight: 613.45 g/mol
• Exact Mass: 613.12
• IUPAC Name: [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: CCOOC(OO)(OC(=O)N(C[C@H]1CN(c2ccc(N3Cc4cn(C)nc4C3)c(F)c2)C(=O)O1)C(C)=O)C12OP1(=O)O2
• InChI: InChI=1S/C23H25FN5O12P/c1-4-35-39-22(38-33,23-40-42(23,34)41-23)37-21(32)28(13(2)30)10-16-11-29(20(31)36-16)15-5-6-19(17(24)7-15)27-9-14-8-26(3)25-18(14)12-27/h5-8,16,33H,4,9-12H2,1-3H3/t16-,22?,23?,42?/m0/s1
• InChIKey: UQRGOHYIMJYKHQ-VBQIDQGOSA-N
• XLogP: 2.41
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.45
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 140522941) is [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CCOOC(OO)(OC(=O)N(C[C@H]1CN(c2ccc(N3Cc4cn(C)nc4C3)c(F)c2)C(=O)O1)C(C)=O)C12OP1(=O)O2.

What is the InChIKey of [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is UQRGOHYIMJYKHQ-VBQIDQGOSA-N. The full InChI is InChI=1S/C23H25FN5O12P/c1-4-35-39-22(38-33,23-40-42(23,34)41-23)37-21(32)28(13(2)30)10-16-11-29(20(31)36-16)15-5-6-19(17(24)7-15)27-9-14-8-26(3)25-18(14)12-27/h5-8,16,33H,4,9-12H2,1-3H3/t16-,22?,23?,42?/m0/s1.

What are the key properties of [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

[ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 613.45 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 140522941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).