3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid

C19H20N2O4 — CID 122035044

IUPAC3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C19H20N2O4/c22-19(23)16-4-1-3-14(11-16)12-20-10-2-5-17(13-20)15-6-8-18(9-7-15)21(24)25/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
InChIKeyPEBIEQVDCIAPAW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.67
Rot. Bonds5

About 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122035044) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122035044
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C19H20N2O4/c22-19(23)16-4-1-3-14(11-16)12-20-10-2-5-17(13-20)15-6-8-18(9-7-15)21(24)25/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
InChIKeyPEBIEQVDCIAPAW-UHFFFAOYSA-N
XLogP3.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.67
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-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
CID 122034694

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid (CID 122035044) is 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(c3ccc([N+](=O)[O-])cc3)C2)c1.
What is the InChIKey of 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PEBIEQVDCIAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(23)16-4-1-3-14(11-16)12-20-10-2-5-17(13-20)15-6-8-18(9-7-15)21(24)25/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23).
What are the key properties of 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122035044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).