(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate

C16H13FN2O5 — CID 7877988

IUPAC(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(F)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13FN2O5/c17-13-5-3-12(4-6-13)16(21)18-9-15(20)24-10-11-1-7-14(8-2-11)19(22)23/h1-8H,9-10H2,(H,18,21)
InChIKeyXAEYUGSAEHSPEP-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.21
Rot. Bonds6

About (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate

(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 7877988) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID7877988
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(F)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13FN2O5/c17-13-5-3-12(4-6-13)16(21)18-9-15(20)24-10-11-1-7-14(8-2-11)19(22)23/h1-8H,9-10H2,(H,18,21)
InChIKeyXAEYUGSAEHSPEP-UHFFFAOYSA-N
XLogP2.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.21
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'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
(4-nitrophenyl)methyl 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8820578
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-fluorophenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7899297
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate (CID 7877988) is (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(F)cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is XAEYUGSAEHSPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c17-13-5-3-12(4-6-13)16(21)18-9-15(20)24-10-11-1-7-14(8-2-11)19(22)23/h1-8H,9-10H2,(H,18,21).
What are the key properties of (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate?
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 332.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 7877988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).