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

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

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-carboxylate (PubChem CID 129227100) has the molecular formula C17H29N2O9P and a molecular weight of 436.40 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 2-methylpyrrolidine-3-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 2-methylpyrrolidine-3-carboxylate
PubChem CID	129227100
Molecular Formula	C17H29N2O9P
Molecular Weight	436.40 g/mol
Exact Mass	436.16
IUPAC Name	[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-carboxylate
SMILES	COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)C2CCNC2C)OCC1(C)C
InChI	InChI=1S/C17H29N2O9P/c1-11-12(5-7-18-11)16(22)25-10-27-29(23)26-9-17(2,3)14(28-29)15(21)19-8-6-13(20)24-4/h11-12,14,18H,5-10H2,1-4H3,(H,19,21)/t11?,12?,14-,29+/m0/s1
InChIKey	MAZCYWUDZLZSTH-YYHOONOOSA-N
XLogP	0.73
TPSA	138.49 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.40
LogP ≤ 5	0.73
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 [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-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 2-methylpyrrolidine-3-carboxylate (CID 129227100) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-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 2-methylpyrrolidine-3-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 2-methylpyrrolidine-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)C2CCNC2C)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 2-methylpyrrolidine-3-carboxylate?

The InChIKey is MAZCYWUDZLZSTH-YYHOONOOSA-N. The full InChI is InChI=1S/C17H29N2O9P/c1-11-12(5-7-18-11)16(22)25-10-27-29(23)26-9-17(2,3)14(28-29)15(21)19-8-6-13(20)24-4/h11-12,14,18H,5-10H2,1-4H3,(H,19,21)/t11?,12?,14-,29+/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 2-methylpyrrolidine-3-carboxylate?

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-carboxylate has a molecular weight of 436.40 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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 2-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 129227100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).