pentyl (3-phenylpropanoylamino) carbonate

C15H21NO4 — CID 177376022

IUPACpentyl (3-phenylpropanoylamino) carbonate
SMILESCCCCCOC(=O)ONC(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-3-7-12-19-15(18)20-16-14(17)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,16,17)
InChIKeyFJCGACZCHZHULS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.99
Rot. Bonds7

About pentyl (3-phenylpropanoylamino) carbonate

pentyl (3-phenylpropanoylamino) carbonate (PubChem CID 177376022) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is pentyl (3-phenylpropanoylamino) carbonate.

Molecular Properties

Compound Namepentyl (3-phenylpropanoylamino) carbonate
PubChem CID177376022
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namepentyl (3-phenylpropanoylamino) carbonate
SMILESCCCCCOC(=O)ONC(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-3-7-12-19-15(18)20-16-14(17)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,16,17)
InChIKeyFJCGACZCHZHULS-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl (3-phenylpropanoylamino) carbonate?
The IUPAC name of pentyl (3-phenylpropanoylamino) carbonate (CID 177376022) is pentyl (3-phenylpropanoylamino) carbonate.
What is the SMILES notation for pentyl (3-phenylpropanoylamino) carbonate?
The canonical SMILES for pentyl (3-phenylpropanoylamino) carbonate is CCCCCOC(=O)ONC(=O)CCc1ccccc1.
What is the InChIKey of pentyl (3-phenylpropanoylamino) carbonate?
The InChIKey is FJCGACZCHZHULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-7-12-19-15(18)20-16-14(17)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,16,17).
What are the key properties of pentyl (3-phenylpropanoylamino) carbonate?
pentyl (3-phenylpropanoylamino) carbonate has a molecular weight of 279.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (3-phenylpropanoylamino) carbonate is sourced from PubChem (CID 177376022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).