2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid

C12H14N2O6S — CID 64616845

IUPAC2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)9-2-3-10(11(5-9)14(17)18)13-6-8(7-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyGOZPXBRCRAZSMM-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.91
Rot. Bonds5

About 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid

2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid (PubChem CID 64616845) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
PubChem CID64616845
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)9-2-3-10(11(5-9)14(17)18)13-6-8(7-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyGOZPXBRCRAZSMM-UHFFFAOYSA-N
XLogP0.91
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid (CID 64616845) is 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid is CS(=O)(=O)c1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The InChIKey is GOZPXBRCRAZSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-21(19,20)9-2-3-10(11(5-9)14(17)18)13-6-8(7-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).