(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate

C20H19N3O5 — CID 26892015

IUPAC(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19N3O5/c1-27-19-12-14(13-21)6-7-18(19)28-20(24)15-8-10-22(11-9-15)16-4-2-3-5-17(16)23(25)26/h2-7,12,15H,8-11H2,1H3
InChIKeyRITKOINPZQGFNM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.30
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate

(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 26892015) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID26892015
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19N3O5/c1-27-19-12-14(13-21)6-7-18(19)28-20(24)15-8-10-22(11-9-15)16-4-2-3-5-17(16)23(25)26/h2-7,12,15H,8-11H2,1H3
InChIKeyRITKOINPZQGFNM-UHFFFAOYSA-N
XLogP3.30
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 134024016
(4-cyano-2-methoxyphenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 43032473
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 39964339
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 26892015) is (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate is COc1cc(C#N)ccc1OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is RITKOINPZQGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-27-19-12-14(13-21)6-7-18(19)28-20(24)15-8-10-22(11-9-15)16-4-2-3-5-17(16)23(25)26/h2-7,12,15H,8-11H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 26892015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).