1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid

C15H16F2N2O8 — CID 119251853

IUPAC1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H16F2N2O8/c1-26-10-6-8(9(19(24)25)7-11(10)27-14(16)17)12(20)18-4-2-15(23,3-5-18)13(21)22/h6-7,14,23H,2-5H2,1H3,(H,21,22)
InChIKeyMTQIIPNZRFKPFJ-UHFFFAOYSA-N
MW390.30 g/mol
LogP1.26
Rot. Bonds6

About 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251853) has the molecular formula C15H16F2N2O8 and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251853
Molecular FormulaC15H16F2N2O8
Molecular Weight390.30 g/mol
Exact Mass390.09
IUPAC Name1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H16F2N2O8/c1-26-10-6-8(9(19(24)25)7-11(10)27-14(16)17)12(20)18-4-2-15(23,3-5-18)13(21)22/h6-7,14,23H,2-5H2,1H3,(H,21,22)
InChIKeyMTQIIPNZRFKPFJ-UHFFFAOYSA-N
XLogP1.26
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
CID 120809292
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
4-hydroxy-1-(2,4,5-trimethoxybenzoyl)piperidine-4-carboxylic acid
CID 119251705
1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575303
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251853) is 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid is COc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is MTQIIPNZRFKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O8/c1-26-10-6-8(9(19(24)25)7-11(10)27-14(16)17)12(20)18-4-2-15(23,3-5-18)13(21)22/h6-7,14,23H,2-5H2,1H3,(H,21,22).
What are the key properties of 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 390.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).