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

C14H16N2O5 — CID 116680816

IUPAC2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CC(C(C)C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8(14(18)19)10-6-15(7-10)13(17)11-4-3-5-12(9(11)2)16(20)21/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
InChIKeyZRUMHQZAQGPZJY-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.70
Rot. Bonds4

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

2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116680816) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116680816
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CC(C(C)C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8(14(18)19)10-6-15(7-10)13(17)11-4-3-5-12(9(11)2)16(20)21/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
InChIKeyZRUMHQZAQGPZJY-UHFFFAOYSA-N
XLogP1.70
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.70
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-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid (CID 116680816) is 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid is Cc1c(C(=O)N2CC(C(C)C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is ZRUMHQZAQGPZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8(14(18)19)10-6-15(7-10)13(17)11-4-3-5-12(9(11)2)16(20)21/h3-5,8,10H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).