3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid

C20H20N2O5 — CID 120549983

IUPAC3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20N2O5/c1-20(16-5-3-2-4-6-16)7-9-21(10-8-20)18(23)14-11-15(19(24)25)13-17(12-14)22(26)27/h2-6,11-13H,7-10H2,1H3,(H,24,25)
InChIKeyHMZWOZVUQHJGRD-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.49
Rot. Bonds4

About 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid

3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid (PubChem CID 120549983) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
PubChem CID120549983
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20N2O5/c1-20(16-5-3-2-4-6-16)7-9-21(10-8-20)18(23)14-11-15(19(24)25)13-17(12-14)22(26)27/h2-6,11-13H,7-10H2,1H3,(H,24,25)
InChIKeyHMZWOZVUQHJGRD-UHFFFAOYSA-N
XLogP3.49
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120687960
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
2,2-dimethyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 142910401
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
CID 119186866
3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120549887
(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
CID 174192675
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid (CID 120549983) is 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid is CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The InChIKey is HMZWOZVUQHJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-20(16-5-3-2-4-6-16)7-9-21(10-8-20)18(23)14-11-15(19(24)25)13-17(12-14)22(26)27/h2-6,11-13H,7-10H2,1H3,(H,24,25).
What are the key properties of 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid is sourced from PubChem (CID 120549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).