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

C15H23N2O11P — CID 129227115

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)N2)OCC1(C)C
InChIInChI=1S/C15H23N2O11P/c1-15(2)7-26-29(22,27-8-25-13(20)9-6-24-14(21)17-9)28-11(15)12(19)16-5-4-10(18)23-3/h9,11H,4-8H2,1-3H3,(H,16,19)(H,17,21)/t9-,11-,29?/m0/s1
InChIKeyZWYKQIMZOHDAPL-FTTMXKCTSA-N
MW438.33 g/mol
LogP-0.16
Rot. Bonds8

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 129227115) has the molecular formula C15H23N2O11P and a molecular weight of 438.33 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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID129227115
Molecular FormulaC15H23N2O11P
Molecular Weight438.33 g/mol
Exact Mass438.10
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)N2)OCC1(C)C
InChIInChI=1S/C15H23N2O11P/c1-15(2)7-26-29(22,27-8-25-13(20)9-6-24-14(21)17-9)28-11(15)12(19)16-5-4-10(18)23-3/h9,11H,4-8H2,1-3H3,(H,16,19)(H,17,21)/t9-,11-,29?/m0/s1
InChIKeyZWYKQIMZOHDAPL-FTTMXKCTSA-N
XLogP-0.16
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate (CID 129227115) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@@H]2COC(=O)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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is ZWYKQIMZOHDAPL-FTTMXKCTSA-N. The full InChI is InChI=1S/C15H23N2O11P/c1-15(2)7-26-29(22,27-8-25-13(20)9-6-24-14(21)17-9)28-11(15)12(19)16-5-4-10(18)23-3/h9,11H,4-8H2,1-3H3,(H,16,19)(H,17,21)/t9-,11-,29?/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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 438.33 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 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 (4S)-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 129227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).