2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid

C17H22FN3O6 — CID 122061868

IUPAC2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C17H22FN3O6/c1-3-20(9-15(22)23)11-5-10(6-11)19-16-13(17(24)27-4-2)7-12(21(25)26)8-14(16)18/h7-8,10-11,19H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyPFPGHQPFVFPIRT-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.26
Rot. Bonds9

About 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122061868) has the molecular formula C17H22FN3O6 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122061868
Molecular FormulaC17H22FN3O6
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C17H22FN3O6/c1-3-20(9-15(22)23)11-5-10(6-11)19-16-13(17(24)27-4-2)7-12(21(25)26)8-14(16)18/h7-8,10-11,19H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyPFPGHQPFVFPIRT-UHFFFAOYSA-N
XLogP2.26
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122060946
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
CID 102609234
2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid (CID 122061868) is 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is PFPGHQPFVFPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O6/c1-3-20(9-15(22)23)11-5-10(6-11)19-16-13(17(24)27-4-2)7-12(21(25)26)8-14(16)18/h7-8,10-11,19H,3-6,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 383.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122061868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).