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

C13H14N2O5 — CID 116681091

IUPAC2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O5/c1-8(13(17)18)9-6-14(7-9)12(16)10-4-2-3-5-11(10)15(19)20/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyGAOWRNBYTWLSNZ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.39
Rot. Bonds4

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

2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116681091) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116681091
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O5/c1-8(13(17)18)9-6-14(7-9)12(16)10-4-2-3-5-11(10)15(19)20/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyGAOWRNBYTWLSNZ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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

2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
CID 72697627
2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid
CID 116682336
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid (CID 116681091) is 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is GAOWRNBYTWLSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(13(17)18)9-6-14(7-9)12(16)10-4-2-3-5-11(10)15(19)20/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).