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

C28H50N3O9P — CID 139351200

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C3CCCCCCC3)CC(C(C)(C)C)NN2C)OCC1(C)C
InChIInChI=1S/C28H50N3O9P/c1-26(2,3)21-17-28(31(6)30-21,20-13-11-9-8-10-12-14-20)25(34)37-19-39-41(35)38-18-27(4,5)23(40-41)24(33)29-16-15-22(32)36-7/h20-21,23,30H,8-19H2,1-7H3,(H,29,33)/t21?,23-,28?,41?/m0/s1
InChIKeyNVTFDTCIFAZUOV-ZZJJYZFFSA-N
MW603.69 g/mol
LogP4.09
Rot. Bonds9

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate (PubChem CID 139351200) has the molecular formula C28H50N3O9P and a molecular weight of 603.69 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 5-tert-butyl-3-cyclooctyl-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 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate
PubChem CID139351200
Molecular FormulaC28H50N3O9P
Molecular Weight603.69 g/mol
Exact Mass603.33
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C3CCCCCCC3)CC(C(C)(C)C)NN2C)OCC1(C)C
InChIInChI=1S/C28H50N3O9P/c1-26(2,3)21-17-28(31(6)30-21,20-13-11-9-8-10-12-14-20)25(34)37-19-39-41(35)38-18-27(4,5)23(40-41)24(33)29-16-15-22(32)36-7/h20-21,23,30H,8-19H2,1-7H3,(H,29,33)/t21?,23-,28?,41?/m0/s1
InChIKeyNVTFDTCIFAZUOV-ZZJJYZFFSA-N
XLogP4.09
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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 5-tert-butyl-3-cyclooctyl-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 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate (CID 139351200) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-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 5-tert-butyl-3-cyclooctyl-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 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C3CCCCCCC3)CC(C(C)(C)C)NN2C)OCC1(C)C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate?
The InChIKey is NVTFDTCIFAZUOV-ZZJJYZFFSA-N. The full InChI is InChI=1S/C28H50N3O9P/c1-26(2,3)21-17-28(31(6)30-21,20-13-11-9-8-10-12-14-20)25(34)37-19-39-41(35)38-18-27(4,5)23(40-41)24(33)29-16-15-22(32)36-7/h20-21,23,30H,8-19H2,1-7H3,(H,29,33)/t21?,23-,28?,41?/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 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 4.09, 9 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 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 139351200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).