(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C20H22N2O4 — CID 7901062

IUPAC(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O4/c1-14-5-8-17(9-6-14)26-20(23)16-7-10-18(19(12-16)22(24)25)21-11-3-4-15(2)13-21/h5-10,12,15H,3-4,11,13H2,1-2H3/t15-/m1/s1
InChIKeyQACPSPJCIIIQOF-OAHLLOKOSA-N
MW354.41 g/mol
LogP4.36
Rot. Bonds4

About (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7901062) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7901062
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O4/c1-14-5-8-17(9-6-14)26-20(23)16-7-10-18(19(12-16)22(24)25)21-11-3-4-15(2)13-21/h5-10,12,15H,3-4,11,13H2,1-2H3/t15-/m1/s1
InChIKeyQACPSPJCIIIQOF-OAHLLOKOSA-N
XLogP4.36
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.36
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753867
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
2-(4-chlorophenoxy)ethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753803
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854499

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7901062) is (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is Cc1ccc(OC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is QACPSPJCIIIQOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-5-8-17(9-6-14)26-20(23)16-7-10-18(19(12-16)22(24)25)21-11-3-4-15(2)13-21/h5-10,12,15H,3-4,11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 354.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7901062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).