propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate

C13H18N2O5 — CID 175074282

IUPACpropan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate
SMILESCC(C)OC(=O)C(OC(C)N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-8(2)19-13(16)12(20-9(3)14)10-4-6-11(7-5-10)15(17)18/h4-9,12H,14H2,1-3H3
InChIKeyVYVDZXXNDKUWGY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.91
Rot. Bonds6

About propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate

propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate (PubChem CID 175074282) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate
PubChem CID175074282
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namepropan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate
SMILESCC(C)OC(=O)C(OC(C)N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-8(2)19-13(16)12(20-9(3)14)10-4-6-11(7-5-10)15(17)18/h4-9,12H,14H2,1-3H3
InChIKeyVYVDZXXNDKUWGY-UHFFFAOYSA-N
XLogP1.91
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
3-methoxy-3-(4-nitrophenyl)-2-oxopropanehydrazide
CID 57312617
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate?
The IUPAC name of propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate (CID 175074282) is propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate?
The canonical SMILES for propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate is CC(C)OC(=O)C(OC(C)N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate?
The InChIKey is VYVDZXXNDKUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)19-13(16)12(20-9(3)14)10-4-6-11(7-5-10)15(17)18/h4-9,12H,14H2,1-3H3.
What are the key properties of propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate?
propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate has a molecular weight of 282.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 175074282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).