phenoxycarbonyl 5-amino-4-oxopentanoate

C12H13NO5 — CID 174601382

IUPACphenoxycarbonyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c13-8-9(14)6-7-11(15)18-12(16)17-10-4-2-1-3-5-10/h1-5H,6-8,13H2
InChIKeyVYDQDJRGLVQFMC-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.04
Rot. Bonds5

About phenoxycarbonyl 5-amino-4-oxopentanoate

phenoxycarbonyl 5-amino-4-oxopentanoate (PubChem CID 174601382) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is phenoxycarbonyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Namephenoxycarbonyl 5-amino-4-oxopentanoate
PubChem CID174601382
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namephenoxycarbonyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c13-8-9(14)6-7-11(15)18-12(16)17-10-4-2-1-3-5-10/h1-5H,6-8,13H2
InChIKeyVYDQDJRGLVQFMC-UHFFFAOYSA-N
XLogP1.04
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-aminopropanoate;hydrochloride
CID 67243612
azane;carbamoyl phenyl carbonate
CID 175328775
(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
phenyl 4-aminobutanoate
CID 54753951
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
diphenyl carbonate;ethoxyethane
CID 67230205
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
CID 174880378
buta-1,3-diene;diphenyl carbonate
CID 87173366
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of phenoxycarbonyl 5-amino-4-oxopentanoate?
The IUPAC name of phenoxycarbonyl 5-amino-4-oxopentanoate (CID 174601382) is phenoxycarbonyl 5-amino-4-oxopentanoate.
What is the SMILES notation for phenoxycarbonyl 5-amino-4-oxopentanoate?
The canonical SMILES for phenoxycarbonyl 5-amino-4-oxopentanoate is NCC(=O)CCC(=O)OC(=O)Oc1ccccc1.
What is the InChIKey of phenoxycarbonyl 5-amino-4-oxopentanoate?
The InChIKey is VYDQDJRGLVQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c13-8-9(14)6-7-11(15)18-12(16)17-10-4-2-1-3-5-10/h1-5H,6-8,13H2.
What are the key properties of phenoxycarbonyl 5-amino-4-oxopentanoate?
phenoxycarbonyl 5-amino-4-oxopentanoate has a molecular weight of 251.24 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxycarbonyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 174601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).