[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate

C26H46N3O9P — CID 139351193

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate (PubChem CID 139351193) has the molecular formula C26H46N3O9P and a molecular weight of 575.64 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate
• PubChem CID: 139351193
• Molecular Formula: C26H46N3O9P
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.30
• IUPAC Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate
• SMILES: CCC1NN(C)C(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)C1C1CCCCCCC1
• InChI: InChI=1S/C26H46N3O9P/c1-6-19-21(18-12-10-8-7-9-11-13-18)22(29(4)28-19)25(32)35-17-37-39(33)36-16-26(2,3)23(38-39)24(31)27-15-14-20(30)34-5/h18-19,21-23,28H,6-17H2,1-5H3,(H,27,31)/t19?,21?,22?,23-,39?/m0/s1
• InChIKey: UCVDVQYHCYVHIC-UEWXRHPWSA-N
• XLogP: 3.31
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate?

The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate (CID 139351193) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate.

What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate?

The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate is CCC1NN(C)C(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)C1C1CCCCCCC1.

What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate?

The InChIKey is UCVDVQYHCYVHIC-UEWXRHPWSA-N. The full InChI is InChI=1S/C26H46N3O9P/c1-6-19-21(18-12-10-8-7-9-11-13-18)22(29(4)28-19)25(32)35-17-37-39(33)36-16-26(2,3)23(38-39)24(31)27-15-14-20(30)34-5/h18-19,21-23,28H,6-17H2,1-5H3,(H,27,31)/t19?,21?,22?,23-,39?/m0/s1.

What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate?

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 139351193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).