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

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 129218350) has the molecular formula C19H30N3O9P and a molecular weight of 475.44 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-1H-pyrazole-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-1H-pyrazole-3-carboxylate
PubChem CID	129218350
Molecular Formula	C19H30N3O9P
Molecular Weight	475.44 g/mol
Exact Mass	475.17
IUPAC Name	[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILES	COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C
InChI	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/h9,15H,7-8,10-11H2,1-6H3,(H,20,24)(H,21,22)/t15-,32?/m0/s1
InChIKey	DJUPGBZXGFUDNC-LWZSXFIESA-N
XLogP	2.07
TPSA	155.14 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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-1H-pyrazole-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-1H-pyrazole-3-carboxylate (CID 129218350) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-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-1H-pyrazole-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-1H-pyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)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-1H-pyrazole-3-carboxylate?

The InChIKey is DJUPGBZXGFUDNC-LWZSXFIESA-N. 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/h9,15H,7-8,10-11H2,1-6H3,(H,20,24)(H,21,22)/t15-,32?/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-1H-pyrazole-3-carboxylate?

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 129218350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).