methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate

C13H15FN2O5 — CID 104699591

IUPACmethyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCC(O)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-13(18)9-6-11(12(16(19)20)7-10(9)14)15-4-2-8(17)3-5-15/h6-8,17H,2-5H2,1H3
InChIKeyYXZHGMFUUNDHQN-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate

methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate (PubChem CID 104699591) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
PubChem CID104699591
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCC(O)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-13(18)9-6-11(12(16(19)20)7-10(9)14)15-4-2-8(17)3-5-15/h6-8,17H,2-5H2,1H3
InChIKeyYXZHGMFUUNDHQN-UHFFFAOYSA-N
XLogP1.48
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.48
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-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
CID 162517365
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate (CID 104699591) is methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate is COC(=O)c1cc(N2CCC(O)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate?
The InChIKey is YXZHGMFUUNDHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-21-13(18)9-6-11(12(16(19)20)7-10(9)14)15-4-2-8(17)3-5-15/h6-8,17H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate?
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate has a molecular weight of 298.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate is sourced from PubChem (CID 104699591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).