2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid

C16H22N4O6 — CID 122062067

IUPAC2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1ccnc(NC2CC(N(CC)CC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-3-19(9-13(21)22)11-7-10(8-11)18-15-14(20(24)25)12(5-6-17-15)16(23)26-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyFFOQPPDDFRZZQC-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.52
Rot. Bonds9

About 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122062067) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122062067
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1ccnc(NC2CC(N(CC)CC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-3-19(9-13(21)22)11-7-10(8-11)18-15-14(20(24)25)12(5-6-17-15)16(23)26-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyFFOQPPDDFRZZQC-UHFFFAOYSA-N
XLogP1.52
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061868
2-[ethyl-[3-(furo[3,2-c]pyridin-4-ylamino)cyclobutyl]amino]acetic acid
CID 122061885
2-[[3-[(3-chloro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062041
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122062047
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727
ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
CID 133435286
ethyl 2-[(3-aminocyclobutyl)amino]pyridine-3-carboxylate
CID 43599375
2-[[3-[(4-tert-butylpyrimidin-2-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061674
2-[ethyl-[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]acetic acid
CID 122061711

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid (CID 122062067) is 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid is CCOC(=O)c1ccnc(NC2CC(N(CC)CC(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FFOQPPDDFRZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-3-19(9-13(21)22)11-7-10(8-11)18-15-14(20(24)25)12(5-6-17-15)16(23)26-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)(H,21,22).
What are the key properties of 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 366.37 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122062067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).