(4-nitrophenyl) 2-(butanoylamino)acetate

C12H14N2O5 — CID 14608141

IUPAC(4-nitrophenyl) 2-(butanoylamino)acetate
SMILESCCCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-2-3-11(15)13-8-12(16)19-10-6-4-9(5-7-10)14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyLVEMBNROHMQJOK-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.42
Rot. Bonds6

About (4-nitrophenyl) 2-(butanoylamino)acetate

(4-nitrophenyl) 2-(butanoylamino)acetate (PubChem CID 14608141) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(butanoylamino)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(butanoylamino)acetate
PubChem CID14608141
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(4-nitrophenyl) 2-(butanoylamino)acetate
SMILESCCCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-2-3-11(15)13-8-12(16)19-10-6-4-9(5-7-10)14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyLVEMBNROHMQJOK-UHFFFAOYSA-N
XLogP1.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.42
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

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CID 68865
4-nitrophenyl N-benzoylglycinate
CID 569973
N-((Phenylmethoxy)carbonyl)glycine 4-nitrophenyl ester
CID 15616
Mls002706796
CID 273306
4-Nitrophenyl ethylcarbamate
CID 28603
Carbamic acid, N-methyl-, 4-nitrophenyl ester
CID 79892
L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
CID 439663
5,5-Dimethyl-3-[2-(4-nitrophenoxy)ethyl]-2,4-imidazolidinedione
CID 973553
Pidolacetamol
CID 65920
Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester, hydrochloride (1:1)
CID 108082
(S)-2-(4-nitrophenoxy)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 44581741
5-[(4-Nitrophenoxy)methyl]-1,3-oxazolidin-2-one
CID 340061

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(butanoylamino)acetate?
The IUPAC name of (4-nitrophenyl) 2-(butanoylamino)acetate (CID 14608141) is (4-nitrophenyl) 2-(butanoylamino)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(butanoylamino)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(butanoylamino)acetate is CCCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(butanoylamino)acetate?
The InChIKey is LVEMBNROHMQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-3-11(15)13-8-12(16)19-10-6-4-9(5-7-10)14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15).
What are the key properties of (4-nitrophenyl) 2-(butanoylamino)acetate?
(4-nitrophenyl) 2-(butanoylamino)acetate has a molecular weight of 266.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(butanoylamino)acetate is sourced from PubChem (CID 14608141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).