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

C18H28N3O9P — CID 137360691

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1cc(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)n(C)n1
InChIInChI=1S/C18H28N3O9P/c1-6-12-9-13(21(4)20-12)17(24)27-11-29-31(25)28-10-18(2,3)15(30-31)16(23)19-8-7-14(22)26-5/h9,15H,6-8,10-11H2,1-5H3,(H,19,23)/t15-,31?/m0/s1
InChIKeyHEOKWGGOVNUUEN-NENZQZOMSA-N
MW461.41 g/mol
LogP1.34
Rot. Bonds9

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 137360691) has the molecular formula C18H28N3O9P and a molecular weight of 461.41 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 3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID137360691
Molecular FormulaC18H28N3O9P
Molecular Weight461.41 g/mol
Exact Mass461.16
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1cc(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)n(C)n1
InChIInChI=1S/C18H28N3O9P/c1-6-12-9-13(21(4)20-12)17(24)27-11-29-31(25)28-10-18(2,3)15(30-31)16(23)19-8-7-14(22)26-5/h9,15H,6-8,10-11H2,1-5H3,(H,19,23)/t15-,31?/m0/s1
InChIKeyHEOKWGGOVNUUEN-NENZQZOMSA-N
XLogP1.34
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 51.34
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 [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate (CID 137360691) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-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 3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate is CCc1cc(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)n(C)n1.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is HEOKWGGOVNUUEN-NENZQZOMSA-N. The full InChI is InChI=1S/C18H28N3O9P/c1-6-12-9-13(21(4)20-12)17(24)27-11-29-31(25)28-10-18(2,3)15(30-31)16(23)19-8-7-14(22)26-5/h9,15H,6-8,10-11H2,1-5H3,(H,19,23)/t15-,31?/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 3-ethyl-1-methylpyrazole-5-carboxylate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 461.41 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 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 3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 137360691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).