2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid

C14H18N2O4 — CID 116684661

IUPAC2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-9(14(17)18)12-7-15(8-12)10(2)11-3-5-13(6-4-11)16(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyHSDSYFVTVKSCFV-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.31
Rot. Bonds5

About 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid

2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116684661) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
PubChem CID116684661
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-9(14(17)18)12-7-15(8-12)10(2)11-3-5-13(6-4-11)16(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyHSDSYFVTVKSCFV-UHFFFAOYSA-N
XLogP2.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.31
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'}

Analyze 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684512
2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid
CID 116684728
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid (CID 116684661) is 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is HSDSYFVTVKSCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(14(17)18)12-7-15(8-12)10(2)11-3-5-13(6-4-11)16(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid?
2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).