(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate

C21H20F2N2O6 — CID 55642251

IUPAC(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C1CCCN(C(=O)c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H20F2N2O6/c22-21(23)31-18-9-2-1-8-17(18)19(26)24-10-4-6-15(12-24)20(27)30-13-14-5-3-7-16(11-14)25(28)29/h1-3,5,7-9,11,15,21H,4,6,10,12-13H2
InChIKeyQUNNAYCVENXHEU-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.79
Rot. Bonds7

About (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate

(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate (PubChem CID 55642251) has the molecular formula C21H20F2N2O6 and a molecular weight of 434.40 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate
PubChem CID55642251
Molecular FormulaC21H20F2N2O6
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Name(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C1CCCN(C(=O)c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H20F2N2O6/c22-21(23)31-18-9-2-1-8-17(18)19(26)24-10-4-6-15(12-24)20(27)30-13-14-5-3-7-16(11-14)25(28)29/h1-3,5,7-9,11,15,21H,4,6,10,12-13H2
InChIKeyQUNNAYCVENXHEU-UHFFFAOYSA-N
XLogP3.79
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzyl 2-[[1-[2-(difluoromethoxy)benzoyl]piperidine-3-carbonyl]amino]acetate
CID 55638063
[(3R)-3-aminopyrrolidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone
CID 119409468
1-[2-(difluoromethoxy)benzoyl]-N-methoxypiperidine-3-carboxamide
CID 46416186
[2-(aminomethyl)piperidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone;hydrochloride
CID 119466370
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
CID 94434618
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
1-[2-(difluoromethoxy)benzoyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 55640170
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
1-[2-(difluoromethoxy)benzoyl]-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
CID 60611629
1-[3-[4-[2-(difluoromethoxy)benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 55608451
1-[2-(difluoromethoxy)benzoyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55637901
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 55638637

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate (CID 55642251) is (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)C1CCCN(C(=O)c2ccccc2OC(F)F)C1.
What is the InChIKey of (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate?
The InChIKey is QUNNAYCVENXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O6/c22-21(23)31-18-9-2-1-8-17(18)19(26)24-10-4-6-15(12-24)20(27)30-13-14-5-3-7-16(11-14)25(28)29/h1-3,5,7-9,11,15,21H,4,6,10,12-13H2.
What are the key properties of (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate?
(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55642251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).