(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

C20H18F2N2O5 — CID 30321129

IUPAC(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H18F2N2O5/c21-15-3-6-17(18(22)11-15)19(25)23-9-7-14(8-10-23)20(26)29-12-13-1-4-16(5-2-13)24(27)28/h1-6,11,14H,7-10,12H2
InChIKeyCGJLWAFSJMGPQI-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.47
Rot. Bonds5

About (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 30321129) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID30321129
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H18F2N2O5/c21-15-3-6-17(18(22)11-15)19(25)23-9-7-14(8-10-23)20(26)29-12-13-1-4-16(5-2-13)24(27)28/h1-6,11,14H,7-10,12H2
InChIKeyCGJLWAFSJMGPQI-UHFFFAOYSA-N
XLogP3.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(2-fluorophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 43029960
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 39605391
(5-chlorothiadiazol-4-yl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 31543415
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737604
(2-ethyl-1,3-thiazol-4-yl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 35603787
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (CID 30321129) is (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is CGJLWAFSJMGPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c21-15-3-6-17(18(22)11-15)19(25)23-9-7-14(8-10-23)20(26)29-12-13-1-4-16(5-2-13)24(27)28/h1-6,11,14H,7-10,12H2.
What are the key properties of (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 404.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30321129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).