diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate

C21H25NO5 — CID 101158596

IUPACdiethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-3-25-20(23)18(21(24)26-4-2)19(17-13-9-6-10-14-17)22-27-15-16-11-7-5-8-12-16/h5-14,18-19,22H,3-4,15H2,1-2H3/t19-/m0/s1
InChIKeyMNCKGDYZNZSBHJ-IBGZPJMESA-N
MW371.43 g/mol
LogP3.19
Rot. Bonds10

About diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate

diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate (PubChem CID 101158596) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate
PubChem CID101158596
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-3-25-20(23)18(21(24)26-4-2)19(17-13-9-6-10-14-17)22-27-15-16-11-7-5-8-12-16/h5-14,18-19,22H,3-4,15H2,1-2H3/t19-/m0/s1
InChIKeyMNCKGDYZNZSBHJ-IBGZPJMESA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate (CID 101158596) is diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](NOCc1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate?
The InChIKey is MNCKGDYZNZSBHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-25-20(23)18(21(24)26-4-2)19(17-13-9-6-10-14-17)22-27-15-16-11-7-5-8-12-16/h5-14,18-19,22H,3-4,15H2,1-2H3/t19-/m0/s1.
What are the key properties of diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate?
diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate has a molecular weight of 371.43 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate is sourced from PubChem (CID 101158596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).