dimethyl 2-(phenoxymethylamino)pentanedioate

C14H19NO5 — CID 70841447

IUPACdimethyl 2-(phenoxymethylamino)pentanedioate
SMILESCOC(=O)CCC(NCOc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-18-13(16)9-8-12(14(17)19-2)15-10-20-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3
InChIKeyMVEVYJVPQITTHE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.11
Rot. Bonds8

About dimethyl 2-(phenoxymethylamino)pentanedioate

dimethyl 2-(phenoxymethylamino)pentanedioate (PubChem CID 70841447) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is dimethyl 2-(phenoxymethylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(phenoxymethylamino)pentanedioate
PubChem CID70841447
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namedimethyl 2-(phenoxymethylamino)pentanedioate
SMILESCOC(=O)CCC(NCOc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-18-13(16)9-8-12(14(17)19-2)15-10-20-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3
InChIKeyMVEVYJVPQITTHE-UHFFFAOYSA-N
XLogP1.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-5-oxo-2-(pyridine-2-carbonylamino)pentanoic acid
CID 82786131
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-(butylamino)-5-oxo-5-phenylpentanoate
CID 82347398
(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(phenoxymethylamino)pentanedioate?
The IUPAC name of dimethyl 2-(phenoxymethylamino)pentanedioate (CID 70841447) is dimethyl 2-(phenoxymethylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(phenoxymethylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(phenoxymethylamino)pentanedioate is COC(=O)CCC(NCOc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(phenoxymethylamino)pentanedioate?
The InChIKey is MVEVYJVPQITTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-13(16)9-8-12(14(17)19-2)15-10-20-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3.
What are the key properties of dimethyl 2-(phenoxymethylamino)pentanedioate?
dimethyl 2-(phenoxymethylamino)pentanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(phenoxymethylamino)pentanedioate is sourced from PubChem (CID 70841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).