2-phenylethyl 4-(ethoxycarbonylamino)butanoate

C15H21NO4 — CID 155528257

IUPAC2-phenylethyl 4-(ethoxycarbonylamino)butanoate
SMILESCCOC(=O)NCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)16-11-6-9-14(17)20-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)
InChIKeyJNNKZFOUCWKKHK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.30
Rot. Bonds8

About 2-phenylethyl 4-(ethoxycarbonylamino)butanoate

2-phenylethyl 4-(ethoxycarbonylamino)butanoate (PubChem CID 155528257) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-phenylethyl 4-(ethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(ethoxycarbonylamino)butanoate
PubChem CID155528257
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-phenylethyl 4-(ethoxycarbonylamino)butanoate
SMILESCCOC(=O)NCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)16-11-6-9-14(17)20-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)
InChIKeyJNNKZFOUCWKKHK-UHFFFAOYSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.30
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

ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 72946782
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
2-(phenylcarbamoyloxy)ethyl 4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
CID 158664121
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
CID 161255572

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(ethoxycarbonylamino)butanoate?
The IUPAC name of 2-phenylethyl 4-(ethoxycarbonylamino)butanoate (CID 155528257) is 2-phenylethyl 4-(ethoxycarbonylamino)butanoate.
What is the SMILES notation for 2-phenylethyl 4-(ethoxycarbonylamino)butanoate?
The canonical SMILES for 2-phenylethyl 4-(ethoxycarbonylamino)butanoate is CCOC(=O)NCCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-(ethoxycarbonylamino)butanoate?
The InChIKey is JNNKZFOUCWKKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-19-15(18)16-11-6-9-14(17)20-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18).
What are the key properties of 2-phenylethyl 4-(ethoxycarbonylamino)butanoate?
2-phenylethyl 4-(ethoxycarbonylamino)butanoate has a molecular weight of 279.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(ethoxycarbonylamino)butanoate is sourced from PubChem (CID 155528257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).