(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

C11H11F3N2O6 — CID 70380005

IUPAC(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N2O4.C2HF3O2/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;3-2(4,5)1(6)7/h1-4H,5-6,10H2;(H,6,7)
InChIKeyCIVCOTBMSNNOBU-UHFFFAOYSA-N
MW324.21 g/mol
LogP1.23
Rot. Bonds4

About (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 70380005) has the molecular formula C11H11F3N2O6 and a molecular weight of 324.21 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID70380005
Molecular FormulaC11H11F3N2O6
Molecular Weight324.21 g/mol
Exact Mass324.06
IUPAC Name(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N2O4.C2HF3O2/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;3-2(4,5)1(6)7/h1-4H,5-6,10H2;(H,6,7)
InChIKeyCIVCOTBMSNNOBU-UHFFFAOYSA-N
XLogP1.23
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 70380005) is (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is NCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is CIVCOTBMSNNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C2HF3O2/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14;3-2(4,5)1(6)7/h1-4H,5-6,10H2;(H,6,7).
What are the key properties of (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
(4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 324.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70380005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).