benzyl (4-phenylbutanoylamino) carbonate

C18H19NO4 — CID 169494390

IUPACbenzyl (4-phenylbutanoylamino) carbonate
SMILESO=C(CCCc1ccccc1)NOC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c20-17(13-7-12-15-8-3-1-4-9-15)19-23-18(21)22-14-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,19,20)
InChIKeyHCJGHMQOAVFHGV-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.39
Rot. Bonds6

About benzyl (4-phenylbutanoylamino) carbonate

benzyl (4-phenylbutanoylamino) carbonate (PubChem CID 169494390) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl (4-phenylbutanoylamino) carbonate.

Molecular Properties

Compound Namebenzyl (4-phenylbutanoylamino) carbonate
PubChem CID169494390
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl (4-phenylbutanoylamino) carbonate
SMILESO=C(CCCc1ccccc1)NOC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c20-17(13-7-12-15-8-3-1-4-9-15)19-23-18(21)22-14-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,19,20)
InChIKeyHCJGHMQOAVFHGV-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.39
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 benzyl (4-phenylbutanoylamino) carbonate?
The IUPAC name of benzyl (4-phenylbutanoylamino) carbonate (CID 169494390) is benzyl (4-phenylbutanoylamino) carbonate.
What is the SMILES notation for benzyl (4-phenylbutanoylamino) carbonate?
The canonical SMILES for benzyl (4-phenylbutanoylamino) carbonate is O=C(CCCc1ccccc1)NOC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4-phenylbutanoylamino) carbonate?
The InChIKey is HCJGHMQOAVFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-17(13-7-12-15-8-3-1-4-9-15)19-23-18(21)22-14-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,19,20).
What are the key properties of benzyl (4-phenylbutanoylamino) carbonate?
benzyl (4-phenylbutanoylamino) carbonate has a molecular weight of 313.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-phenylbutanoylamino) carbonate is sourced from PubChem (CID 169494390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).