methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate

C12H14N2O5 — CID 166080080

IUPACmethyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(O)C1
InChIInChI=1S/C12H14N2O5/c1-19-12(16)11(13-6-10(15)7-13)8-3-2-4-9(5-8)14(17)18/h2-5,10-11,15H,6-7H2,1H3
InChIKeyFAXIOMCMIIRPSW-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate

methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate (PubChem CID 166080080) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
PubChem CID166080080
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(O)C1
InChIInChI=1S/C12H14N2O5/c1-19-12(16)11(13-6-10(15)7-13)8-3-2-4-9(5-8)14(17)18/h2-5,10-11,15H,6-7H2,1H3
InChIKeyFAXIOMCMIIRPSW-UHFFFAOYSA-N
XLogP0.49
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.49
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

methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080243
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate (CID 166080080) is methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate is COC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(O)C1.
What is the InChIKey of methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The InChIKey is FAXIOMCMIIRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-19-12(16)11(13-6-10(15)7-13)8-3-2-4-9(5-8)14(17)18/h2-5,10-11,15H,6-7H2,1H3.
What are the key properties of methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate has a molecular weight of 266.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 166080080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).