ethyl (4-phenylbutanoylamino) carbonate

C13H17NO4 — CID 177376019

IUPACethyl (4-phenylbutanoylamino) carbonate
SMILESCCOC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-17-13(16)18-14-12(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyORCHZWXEPSOMDD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.21
Rot. Bonds5

About ethyl (4-phenylbutanoylamino) carbonate

ethyl (4-phenylbutanoylamino) carbonate (PubChem CID 177376019) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (4-phenylbutanoylamino) carbonate.

Molecular Properties

Compound Nameethyl (4-phenylbutanoylamino) carbonate
PubChem CID177376019
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (4-phenylbutanoylamino) carbonate
SMILESCCOC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-17-13(16)18-14-12(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyORCHZWXEPSOMDD-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4-phenylbutanoylamino) carbonate?
The IUPAC name of ethyl (4-phenylbutanoylamino) carbonate (CID 177376019) is ethyl (4-phenylbutanoylamino) carbonate.
What is the SMILES notation for ethyl (4-phenylbutanoylamino) carbonate?
The canonical SMILES for ethyl (4-phenylbutanoylamino) carbonate is CCOC(=O)ONC(=O)CCCc1ccccc1.
What is the InChIKey of ethyl (4-phenylbutanoylamino) carbonate?
The InChIKey is ORCHZWXEPSOMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-17-13(16)18-14-12(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,14,15).
What are the key properties of ethyl (4-phenylbutanoylamino) carbonate?
ethyl (4-phenylbutanoylamino) carbonate has a molecular weight of 251.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-phenylbutanoylamino) carbonate is sourced from PubChem (CID 177376019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).