1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid

C13H16N2O4 — CID 3450780

IUPAC1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O4/c16-13(17)10-5-7-14(8-6-10)9-11-3-1-2-4-12(11)15(18)19/h1-4,10H,5-9H2,(H,16,17)
InChIKeyWCZXOINFFTVBNB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid

1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3450780) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3450780
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O4/c16-13(17)10-5-7-14(8-6-10)9-11-3-1-2-4-12(11)15(18)19/h1-4,10H,5-9H2,(H,16,17)
InChIKeyWCZXOINFFTVBNB-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.89
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

1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid (CID 3450780) is 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WCZXOINFFTVBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)10-5-7-14(8-6-10)9-11-3-1-2-4-12(11)15(18)19/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid?
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3450780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).