1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid

C28H36N2O4 — CID 175535034

IUPAC1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid
SMILESCc1cc(C2CN(c3ccccc3C3CC3)C2)cc(C)c1CN1CCC(C(=O)O)CC1.O=CO
InChIInChI=1S/C27H34N2O2.CH2O2/c1-18-13-22(14-19(2)25(18)17-28-11-9-21(10-12-28)27(30)31)23-15-29(16-23)26-6-4-3-5-24(26)20-7-8-20;2-1-3/h3-6,13-14,20-21,23H,7-12,15-17H2,1-2H3,(H,30,31);1H,(H,2,3)
InChIKeyJUBHWRZSUZNGPU-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.78
Rot. Bonds6

About 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid

1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid (PubChem CID 175535034) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid
PubChem CID175535034
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid
SMILESCc1cc(C2CN(c3ccccc3C3CC3)C2)cc(C)c1CN1CCC(C(=O)O)CC1.O=CO
InChIInChI=1S/C27H34N2O2.CH2O2/c1-18-13-22(14-19(2)25(18)17-28-11-9-21(10-12-28)27(30)31)23-15-29(16-23)26-6-4-3-5-24(26)20-7-8-20;2-1-3/h3-6,13-14,20-21,23H,7-12,15-17H2,1-2H3,(H,30,31);1H,(H,2,3)
InChIKeyJUBHWRZSUZNGPU-UHFFFAOYSA-N
XLogP4.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid with MolForge

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Related Compounds

methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
CID 166534524
1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid
CID 175982091
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[(2-cyclopropylphenyl)methyl]piperidine-4-carboxylic acid
CID 79982598
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-4-methylpiperidine
CID 167246756
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-N-methyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 171807760
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
CID 175982105
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
1-[2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82255447

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid?
The IUPAC name of 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid (CID 175535034) is 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid.
What is the SMILES notation for 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid?
The canonical SMILES for 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid is Cc1cc(C2CN(c3ccccc3C3CC3)C2)cc(C)c1CN1CCC(C(=O)O)CC1.O=CO.
What is the InChIKey of 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid?
The InChIKey is JUBHWRZSUZNGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.CH2O2/c1-18-13-22(14-19(2)25(18)17-28-11-9-21(10-12-28)27(30)31)23-15-29(16-23)26-6-4-3-5-24(26)20-7-8-20;2-1-3/h3-6,13-14,20-21,23H,7-12,15-17H2,1-2H3,(H,30,31);1H,(H,2,3).
What are the key properties of 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid?
1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid has a molecular weight of 464.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid is sourced from PubChem (CID 175535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).