benzyl (3-phenylpropanoylamino) carbonate

C17H17NO4 — CID 177376015

IUPACbenzyl (3-phenylpropanoylamino) carbonate
SMILESO=C(CCc1ccccc1)NOC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(12-11-14-7-3-1-4-8-14)18-22-17(20)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyYBJNBCKNHXQVKO-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds5

About benzyl (3-phenylpropanoylamino) carbonate

benzyl (3-phenylpropanoylamino) carbonate (PubChem CID 177376015) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl (3-phenylpropanoylamino) carbonate.

Molecular Properties

Compound Namebenzyl (3-phenylpropanoylamino) carbonate
PubChem CID177376015
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl (3-phenylpropanoylamino) carbonate
SMILESO=C(CCc1ccccc1)NOC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(12-11-14-7-3-1-4-8-14)18-22-17(20)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyYBJNBCKNHXQVKO-UHFFFAOYSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3-phenylpropanoylamino) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3-phenylpropanoylamino) carbonate?
The IUPAC name of benzyl (3-phenylpropanoylamino) carbonate (CID 177376015) is benzyl (3-phenylpropanoylamino) carbonate.
What is the SMILES notation for benzyl (3-phenylpropanoylamino) carbonate?
The canonical SMILES for benzyl (3-phenylpropanoylamino) carbonate is O=C(CCc1ccccc1)NOC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3-phenylpropanoylamino) carbonate?
The InChIKey is YBJNBCKNHXQVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(12-11-14-7-3-1-4-8-14)18-22-17(20)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19).
What are the key properties of benzyl (3-phenylpropanoylamino) carbonate?
benzyl (3-phenylpropanoylamino) carbonate has a molecular weight of 299.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-phenylpropanoylamino) carbonate is sourced from PubChem (CID 177376015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).