(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

C15H14F2N2O6 — CID 155227707

IUPAC(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)C[C@H](C(=O)c2cc(F)c([N+](=O)[O-])cc2F)C1=O
InChIInChI=1S/C15H14F2N2O6/c1-15(2)6-18(14(22)23)5-8(13(15)21)12(20)7-3-10(17)11(19(24)25)4-9(7)16/h3-4,8H,5-6H2,1-2H3,(H,22,23)/t8-/m1/s1
InChIKeyUDIREGMHWVAYRF-MRVPVSSYSA-N
MW356.28 g/mol
LogP2.26
Rot. Bonds3

About (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (PubChem CID 155227707) has the molecular formula C15H14F2N2O6 and a molecular weight of 356.28 g/mol. Its IUPAC name is (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
PubChem CID155227707
Molecular FormulaC15H14F2N2O6
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Name(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)C[C@H](C(=O)c2cc(F)c([N+](=O)[O-])cc2F)C1=O
InChIInChI=1S/C15H14F2N2O6/c1-15(2)6-18(14(22)23)5-8(13(15)21)12(20)7-3-10(17)11(19(24)25)4-9(7)16/h3-4,8H,5-6H2,1-2H3,(H,22,23)/t8-/m1/s1
InChIKeyUDIREGMHWVAYRF-MRVPVSSYSA-N
XLogP2.26
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
CID 19898156
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (CID 155227707) is (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is CC1(C)CN(C(=O)O)C[C@H](C(=O)c2cc(F)c([N+](=O)[O-])cc2F)C1=O.
What is the InChIKey of (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The InChIKey is UDIREGMHWVAYRF-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14F2N2O6/c1-15(2)6-18(14(22)23)5-8(13(15)21)12(20)7-3-10(17)11(19(24)25)4-9(7)16/h3-4,8H,5-6H2,1-2H3,(H,22,23)/t8-/m1/s1.
What are the key properties of (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid has a molecular weight of 356.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 155227707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).