2-methylpropyl (4-phenylbutanoylamino) carbonate

C15H21NO4 — CID 177376027

IUPAC2-methylpropyl (4-phenylbutanoylamino) carbonate
SMILESCC(C)COC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-12(2)11-19-15(18)20-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyBJDHBJUPJIJNAM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.85
Rot. Bonds6

About 2-methylpropyl (4-phenylbutanoylamino) carbonate

2-methylpropyl (4-phenylbutanoylamino) carbonate (PubChem CID 177376027) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methylpropyl (4-phenylbutanoylamino) carbonate.

Molecular Properties

Compound Name2-methylpropyl (4-phenylbutanoylamino) carbonate
PubChem CID177376027
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methylpropyl (4-phenylbutanoylamino) carbonate
SMILESCC(C)COC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-12(2)11-19-15(18)20-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyBJDHBJUPJIJNAM-UHFFFAOYSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.85
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 2-methylpropyl (4-phenylbutanoylamino) carbonate?
The IUPAC name of 2-methylpropyl (4-phenylbutanoylamino) carbonate (CID 177376027) is 2-methylpropyl (4-phenylbutanoylamino) carbonate.
What is the SMILES notation for 2-methylpropyl (4-phenylbutanoylamino) carbonate?
The canonical SMILES for 2-methylpropyl (4-phenylbutanoylamino) carbonate is CC(C)COC(=O)ONC(=O)CCCc1ccccc1.
What is the InChIKey of 2-methylpropyl (4-phenylbutanoylamino) carbonate?
The InChIKey is BJDHBJUPJIJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-12(2)11-19-15(18)20-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of 2-methylpropyl (4-phenylbutanoylamino) carbonate?
2-methylpropyl (4-phenylbutanoylamino) carbonate has a molecular weight of 279.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4-phenylbutanoylamino) carbonate is sourced from PubChem (CID 177376027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).