(4-nitrophenyl) 3-acetamido-3-phenylpropanoate

C17H16N2O5 — CID 14826599

IUPAC(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-12(20)18-16(13-5-3-2-4-6-13)11-17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)
InChIKeyRBECYPQLBCUOER-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.77
Rot. Bonds6

About (4-nitrophenyl) 3-acetamido-3-phenylpropanoate

(4-nitrophenyl) 3-acetamido-3-phenylpropanoate (PubChem CID 14826599) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-nitrophenyl) 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
PubChem CID14826599
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-12(20)18-16(13-5-3-2-4-6-13)11-17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)
InChIKeyRBECYPQLBCUOER-UHFFFAOYSA-N
XLogP2.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
CID 9097293
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-acetamido-3-phenylpropanoate?
The IUPAC name of (4-nitrophenyl) 3-acetamido-3-phenylpropanoate (CID 14826599) is (4-nitrophenyl) 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (4-nitrophenyl) 3-acetamido-3-phenylpropanoate?
The canonical SMILES for (4-nitrophenyl) 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 3-acetamido-3-phenylpropanoate?
The InChIKey is RBECYPQLBCUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12(20)18-16(13-5-3-2-4-6-13)11-17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20).
What are the key properties of (4-nitrophenyl) 3-acetamido-3-phenylpropanoate?
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate has a molecular weight of 328.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 14826599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).