4-oxo-4-(2-phenoxyethylamino)butanoate

C12H14NO4- — CID 9156478

IUPAC4-oxo-4-(2-phenoxyethylamino)butanoate
SMILESO=C([O-])CCC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)/p-1
InChIKeyFPEBHVUIVMUXQQ-UHFFFAOYSA-M
MW236.25 g/mol
LogP-0.29
Rot. Bonds7

About 4-oxo-4-(2-phenoxyethylamino)butanoate

4-oxo-4-(2-phenoxyethylamino)butanoate (PubChem CID 9156478) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-oxo-4-(2-phenoxyethylamino)butanoate.

Molecular Properties

Compound Name4-oxo-4-(2-phenoxyethylamino)butanoate
PubChem CID9156478
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name4-oxo-4-(2-phenoxyethylamino)butanoate
SMILESO=C([O-])CCC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)/p-1
InChIKeyFPEBHVUIVMUXQQ-UHFFFAOYSA-M
XLogP-0.29
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(2-phenoxyethylamino)ethoxy]acetate
CID 7322054
4-[2-(2-ethoxyphenoxy)ethylamino]-4-oxobutanoate
CID 9156443
4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
CID 112794610
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
5-bromo-N-(3-phenoxypropyl)pentanamide
CID 107909983
N-[2-(2-hydroxyethoxy)ethyl]-3-phenoxypropanamide
CID 60654485
N-[2-(2-bromophenoxy)ethyl]-3-phenoxypropanamide
CID 113099576
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
N-(2-phenoxyethyl)-4-(propan-2-ylamino)butanamide
CID 55017381
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-phenoxyethylamino)butanoate?
The IUPAC name of 4-oxo-4-(2-phenoxyethylamino)butanoate (CID 9156478) is 4-oxo-4-(2-phenoxyethylamino)butanoate.
What is the SMILES notation for 4-oxo-4-(2-phenoxyethylamino)butanoate?
The canonical SMILES for 4-oxo-4-(2-phenoxyethylamino)butanoate is O=C([O-])CCC(=O)NCCOc1ccccc1.
What is the InChIKey of 4-oxo-4-(2-phenoxyethylamino)butanoate?
The InChIKey is FPEBHVUIVMUXQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-oxo-4-(2-phenoxyethylamino)butanoate?
4-oxo-4-(2-phenoxyethylamino)butanoate has a molecular weight of 236.25 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-phenoxyethylamino)butanoate is sourced from PubChem (CID 9156478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).