1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid

C13H14N2O5 — CID 106591979

IUPAC1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
SMILESCC(C(=O)N1CC(C(=O)O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-8(9-3-2-4-11(5-9)15(19)20)12(16)14-6-10(7-14)13(17)18/h2-5,8,10H,6-7H2,1H3,(H,17,18)
InChIKeyWLZQACFZYXLZRB-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.24
Rot. Bonds4

About 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid

1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid (PubChem CID 106591979) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
PubChem CID106591979
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
SMILESCC(C(=O)N1CC(C(=O)O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-8(9-3-2-4-11(5-9)15(19)20)12(16)14-6-10(7-14)13(17)18/h2-5,8,10H,6-7H2,1H3,(H,17,18)
InChIKeyWLZQACFZYXLZRB-UHFFFAOYSA-N
XLogP1.24
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
CID 106592068
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid (CID 106591979) is 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid is CC(C(=O)N1CC(C(=O)O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid?
The InChIKey is WLZQACFZYXLZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(9-3-2-4-11(5-9)15(19)20)12(16)14-6-10(7-14)13(17)18/h2-5,8,10H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid?
1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 106591979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).