(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C22H26N2O4 — CID 7753867

IUPAC(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N2O4/c1-15-6-7-17(3)19(11-15)14-28-22(25)18-8-9-20(21(12-18)24(26)27)23-10-4-5-16(2)13-23/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUHGRYMBABFUGHG-MRXNPFEDSA-N
MW382.46 g/mol
LogP4.80
Rot. Bonds5

About (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7753867) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7753867
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N2O4/c1-15-6-7-17(3)19(11-15)14-28-22(25)18-8-9-20(21(12-18)24(26)27)23-10-4-5-16(2)13-23/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUHGRYMBABFUGHG-MRXNPFEDSA-N
XLogP4.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.80
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

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
2-(4-chlorophenoxy)ethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753803
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7753867) is (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is Cc1ccc(C)c(COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is UHGRYMBABFUGHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-6-7-17(3)19(11-15)14-28-22(25)18-8-9-20(21(12-18)24(26)27)23-10-4-5-16(2)13-23/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 382.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7753867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).