3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid

C13H14FNO5 — CID 114533695

IUPAC3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-8-13(12(16)17,2-3-20-8)7-9-4-10(14)6-11(5-9)15(18)19/h4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyVQNRDNHCBDBDLR-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.16
Rot. Bonds4

About 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533695) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533695
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-8-13(12(16)17,2-3-20-8)7-9-4-10(14)6-11(5-9)15(18)19/h4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyVQNRDNHCBDBDLR-UHFFFAOYSA-N
XLogP2.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.16
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

3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533775
[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 115980440
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 83071015
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
1-cyclopentyl-3-(3-fluoro-5-nitrophenyl)propan-1-one
CID 113390081

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533695) is 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid is CC1OCCC1(Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is VQNRDNHCBDBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-8-13(12(16)17,2-3-20-8)7-9-4-10(14)6-11(5-9)15(18)19/h4-6,8H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).