(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate

C16H14N2O6 — CID 15616

IUPAC(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
InChIKeyLHFNPUGRSYOPLF-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.43
Rot. Bonds6

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

(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 15616) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate
PubChem CID15616
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
InChIKeyLHFNPUGRSYOPLF-UHFFFAOYSA-N
XLogP2.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate (CID 15616) is (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate is O=C(CNC(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is LHFNPUGRSYOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20).
What are the key properties of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate?
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 330.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 15616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).