(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C13H16ClNO4 — CID 137320625

IUPAC(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-8-11(16)18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyINKHPWTWHNRHGN-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.77
Rot. Bonds3

About (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 137320625) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID137320625
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-8-11(16)18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyINKHPWTWHNRHGN-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 137320625) is (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is INKHPWTWHNRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-8-11(16)18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 285.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 137320625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).