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

C13H15N3O5 — CID 116681624

IUPAC2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c1-8(12(17)18)9-6-15(7-9)13(19)14-10-3-2-4-11(5-10)16(20)21/h2-5,8-9H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyZHVBIFXWYVNWAE-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.78
Rot. Bonds4

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

2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116681624) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116681624
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c1-8(12(17)18)9-6-15(7-9)13(19)14-10-3-2-4-11(5-10)16(20)21/h2-5,8-9H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyZHVBIFXWYVNWAE-UHFFFAOYSA-N
XLogP1.78
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.78
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

3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 2207731
2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 78946196
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid (CID 116681624) is 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is ZHVBIFXWYVNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8(12(17)18)9-6-15(7-9)13(19)14-10-3-2-4-11(5-10)16(20)21/h2-5,8-9H,6-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).