2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid

C15H19N3O5 — CID 119217311

IUPAC2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCNc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H19N3O5/c19-13(17-15(7-3-8-15)10-14(20)21)6-9-16-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,16H,3,6-10H2,(H,17,19)(H,20,21)
InChIKeyFKMXBWBCPKCGHP-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.91
Rot. Bonds8

About 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid

2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid (PubChem CID 119217311) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
PubChem CID119217311
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCNc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H19N3O5/c19-13(17-15(7-3-8-15)10-14(20)21)6-9-16-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,16H,3,6-10H2,(H,17,19)(H,20,21)
InChIKeyFKMXBWBCPKCGHP-UHFFFAOYSA-N
XLogP1.91
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
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

N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 119217658
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
2-[1-(methylamino)cyclohexyl]-N-(2-nitrophenyl)acetamide
CID 65242627
2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79846545
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid (CID 119217311) is 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)CCNc2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid?
The InChIKey is FKMXBWBCPKCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-13(17-15(7-3-8-15)10-14(20)21)6-9-16-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,16H,3,6-10H2,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid?
2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid has a molecular weight of 321.33 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).