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

C20H32N3O9P — CID 129227050

IUPAC[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C
InChIInChI=1S/C20H32N3O9P/c1-19(2,3)14-10-13(23(6)22-14)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-7/h10,16H,8-9,11-12H2,1-7H3,(H,21,25)/t16-,33+/m0/s1
InChIKeyFLLQYSMTYAODAV-AESQFQPQSA-N
MW489.46 g/mol
LogP2.08
Rot. Bonds8

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

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 129227050) has the molecular formula C20H32N3O9P and a molecular weight of 489.46 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
PubChem CID129227050
Molecular FormulaC20H32N3O9P
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C
InChIInChI=1S/C20H32N3O9P/c1-19(2,3)14-10-13(23(6)22-14)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-7/h10,16H,8-9,11-12H2,1-7H3,(H,21,25)/t16-,33+/m0/s1
InChIKeyFLLQYSMTYAODAV-AESQFQPQSA-N
XLogP2.08
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (CID 129227050) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C.
What is the InChIKey of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The InChIKey is FLLQYSMTYAODAV-AESQFQPQSA-N. The full InChI is InChI=1S/C20H32N3O9P/c1-19(2,3)14-10-13(23(6)22-14)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-7/h10,16H,8-9,11-12H2,1-7H3,(H,21,25)/t16-,33+/m0/s1.
What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 489.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 129227050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).