1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid

C13H14N2O5 — CID 115910172

IUPAC1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H14N2O5/c16-11(14-13(12(17)18)5-2-6-13)8-9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2,(H,14,16)(H,17,18)
InChIKeyRQVDEHWTPUCIMZ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.26
Rot. Bonds5

About 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 115910172) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID115910172
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H14N2O5/c16-11(14-13(12(17)18)5-2-6-13)8-9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2,(H,14,16)(H,17,18)
InChIKeyRQVDEHWTPUCIMZ-UHFFFAOYSA-N
XLogP1.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
1-[[2-(3-hydroxyphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163856
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
N-(4-methylpiperidin-4-yl)-2-(3-nitrophenyl)acetamide
CID 114696422
1-[[2-(3-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329516
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(3-nitrophenyl)acetamide
CID 71848857
1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120531000

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 115910172) is 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid is O=C(Cc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is RQVDEHWTPUCIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11(14-13(12(17)18)5-2-6-13)8-9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2,(H,14,16)(H,17,18).
What are the key properties of 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115910172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).