[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

C19H31N3O9P+ — CID 129218351

IUPAC[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C
InChIInChI=1S/C19H30N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h9,15,26H,7-8,10-11H2,1-6H3,(H-,20,21,22,24,25)/p+1/t15-,32?/m0/s1
InChIKeyKPTUOOJKNSHLQQ-LWZSXFIESA-O
MW476.44 g/mol
LogP1.63
Rot. Bonds8

About [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 129218351) has the molecular formula C19H31N3O9P+ and a molecular weight of 476.44 g/mol. Its IUPAC name is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
PubChem CID129218351
Molecular FormulaC19H31N3O9P+
Molecular Weight476.44 g/mol
Exact Mass476.18
IUPAC Name[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C
InChIInChI=1S/C19H30N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h9,15,26H,7-8,10-11H2,1-6H3,(H-,20,21,22,24,25)/p+1/t15-,32?/m0/s1
InChIKeyKPTUOOJKNSHLQQ-LWZSXFIESA-O
XLogP1.63
TPSA158.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (CID 129218351) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C.
What is the InChIKey of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The InChIKey is KPTUOOJKNSHLQQ-LWZSXFIESA-O. The full InChI is InChI=1S/C19H30N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h9,15,26H,7-8,10-11H2,1-6H3,(H-,20,21,22,24,25)/p+1/t15-,32?/m0/s1.
What are the key properties of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 476.44 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 129218351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).