1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid

C14H16N2O5 — CID 81369467

IUPAC1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O5/c17-12(15-9-14(13(18)19)6-1-7-14)8-10-2-4-11(5-3-10)16(20)21/h2-5H,1,6-9H2,(H,15,17)(H,18,19)
InChIKeyFHRPMKQKCILVTE-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.51
Rot. Bonds6

About 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369467) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369467
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O5/c17-12(15-9-14(13(18)19)6-1-7-14)8-10-2-4-11(5-3-10)16(20)21/h2-5H,1,6-9H2,(H,15,17)(H,18,19)
InChIKeyFHRPMKQKCILVTE-UHFFFAOYSA-N
XLogP1.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.51
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-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449344
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
1-[[[2-(3,4-difluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445278
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
1-[[[2-(4-chlorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311997
1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544615
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450275
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445101

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81369467) is 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is FHRPMKQKCILVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-12(15-9-14(13(18)19)6-1-7-14)8-10-2-4-11(5-3-10)16(20)21/h2-5H,1,6-9H2,(H,15,17)(H,18,19).
What are the key properties of 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).