2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid

C13H16N2O5 — CID 63920708

IUPAC2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
SMILESCNC(COc1cccc([N+](=O)[O-])c1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O5/c1-14-13(12(16)17,9-5-6-9)8-20-11-4-2-3-10(7-11)15(18)19/h2-4,7,9,14H,5-6,8H2,1H3,(H,16,17)
InChIKeyDSINNEZTPASOTE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.43
Rot. Bonds7

About 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid

2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid (PubChem CID 63920708) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
PubChem CID63920708
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
SMILESCNC(COc1cccc([N+](=O)[O-])c1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O5/c1-14-13(12(16)17,9-5-6-9)8-20-11-4-2-3-10(7-11)15(18)19/h2-4,7,9,14H,5-6,8H2,1H3,(H,16,17)
InChIKeyDSINNEZTPASOTE-UHFFFAOYSA-N
XLogP1.43
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 103012475
2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
CID 104832324
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
2-cyclopropyl-2-(cyclopropylamino)-3-phenoxypropanoic acid
CID 63919605
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 107667914
N-(3-methylcyclopentyl)-2-(3-nitrophenoxy)acetamide
CID 114549924
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid (CID 63920708) is 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid is CNC(COc1cccc([N+](=O)[O-])c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid?
The InChIKey is DSINNEZTPASOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14-13(12(16)17,9-5-6-9)8-20-11-4-2-3-10(7-11)15(18)19/h2-4,7,9,14H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid?
2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid is sourced from PubChem (CID 63920708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).