1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid

C13H13FN2O5 — CID 81456648

IUPAC1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H13FN2O5/c14-10-5-9(6-11(7-10)16(20)21)12(17)15-3-1-8(2-4-15)13(18)19/h5-8H,1-4H2,(H,18,19)
InChIKeyHNORCQHFANCKMG-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.67
Rot. Bonds3

About 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid

1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 81456648) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID81456648
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H13FN2O5/c14-10-5-9(6-11(7-10)16(20)21)12(17)15-3-1-8(2-4-15)13(18)19/h5-8H,1-4H2,(H,18,19)
InChIKeyHNORCQHFANCKMG-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.67
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-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323101
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742659
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid (CID 81456648) is 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is HNORCQHFANCKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c14-10-5-9(6-11(7-10)16(20)21)12(17)15-3-1-8(2-4-15)13(18)19/h5-8H,1-4H2,(H,18,19).
What are the key properties of 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 81456648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).