ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate

C22H30N4O3 — CID 26401868

IUPACethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C22H30N4O3/c1-3-29-21(28)22(14-19-9-5-4-8-18(19)2)11-7-12-25(15-22)20(27)10-6-13-26-17-23-16-24-26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/t22-/m1/s1
InChIKeyRMYWUZIWGWSZAA-JOCHJYFZSA-N
MW398.51 g/mol
LogP2.78
Rot. Bonds8

About ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate

ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate (PubChem CID 26401868) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
PubChem CID26401868
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C22H30N4O3/c1-3-29-21(28)22(14-19-9-5-4-8-18(19)2)11-7-12-25(15-22)20(27)10-6-13-26-17-23-16-24-26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/t22-/m1/s1
InChIKeyRMYWUZIWGWSZAA-JOCHJYFZSA-N
XLogP2.78
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45172161
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-carboxylate
CID 45202817
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 25477508

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate (CID 26401868) is ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)CCCn2cncn2)C1.
What is the InChIKey of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate?
The InChIKey is RMYWUZIWGWSZAA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-29-21(28)22(14-19-9-5-4-8-18(19)2)11-7-12-25(15-22)20(27)10-6-13-26-17-23-16-24-26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate?
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 26401868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).