1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

C13H16ClFN2O4 — CID 119906828

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN2O4.ClH/c14-11-1-2-12(16(19)20)10(7-11)8-15-5-3-9(4-6-15)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H
InChIKeyCEFCNIHOFYJDGM-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.45
Rot. Bonds4

About 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119906828) has the molecular formula C13H16ClFN2O4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119906828
Molecular FormulaC13H16ClFN2O4
Molecular Weight318.73 g/mol
Exact Mass318.08
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN2O4.ClH/c14-11-1-2-12(16(19)20)10(7-11)8-15-5-3-9(4-6-15)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H
InChIKeyCEFCNIHOFYJDGM-UHFFFAOYSA-N
XLogP2.45
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.45
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

methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
CID 45265397
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 119906828) is 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is CEFCNIHOFYJDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4.ClH/c14-11-1-2-12(16(19)20)10(7-11)8-15-5-3-9(4-6-15)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H.
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 318.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).