[6-(2-aminoacetyl)phenanthren-3-yl] acetate

C18H15NO3 — CID 170860274

IUPAC[6-(2-aminoacetyl)phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2ccc3ccc(C(=O)CN)cc3c2c1
InChIInChI=1S/C18H15NO3/c1-11(20)22-15-7-6-13-3-2-12-4-5-14(18(21)10-19)8-16(12)17(13)9-15/h2-9H,10,19H2,1H3
InChIKeyGAEHRKJFEZFUCN-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.06
Rot. Bonds3

About [6-(2-aminoacetyl)phenanthren-3-yl] acetate

[6-(2-aminoacetyl)phenanthren-3-yl] acetate (PubChem CID 170860274) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [6-(2-aminoacetyl)phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[6-(2-aminoacetyl)phenanthren-3-yl] acetate
PubChem CID170860274
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[6-(2-aminoacetyl)phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2ccc3ccc(C(=O)CN)cc3c2c1
InChIInChI=1S/C18H15NO3/c1-11(20)22-15-7-6-13-3-2-12-4-5-14(18(21)10-19)8-16(12)17(13)9-15/h2-9H,10,19H2,1H3
InChIKeyGAEHRKJFEZFUCN-UHFFFAOYSA-N
XLogP3.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-aminoacetyl)phenanthren-3-yl] acetate?
The IUPAC name of [6-(2-aminoacetyl)phenanthren-3-yl] acetate (CID 170860274) is [6-(2-aminoacetyl)phenanthren-3-yl] acetate.
What is the SMILES notation for [6-(2-aminoacetyl)phenanthren-3-yl] acetate?
The canonical SMILES for [6-(2-aminoacetyl)phenanthren-3-yl] acetate is CC(=O)Oc1ccc2ccc3ccc(C(=O)CN)cc3c2c1.
What is the InChIKey of [6-(2-aminoacetyl)phenanthren-3-yl] acetate?
The InChIKey is GAEHRKJFEZFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11(20)22-15-7-6-13-3-2-12-4-5-14(18(21)10-19)8-16(12)17(13)9-15/h2-9H,10,19H2,1H3.
What are the key properties of [6-(2-aminoacetyl)phenanthren-3-yl] acetate?
[6-(2-aminoacetyl)phenanthren-3-yl] acetate has a molecular weight of 293.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-aminoacetyl)phenanthren-3-yl] acetate is sourced from PubChem (CID 170860274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).