ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate

C22H26N2O3 — CID 26331861

IUPACethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C22H26N2O3/c1-3-27-21(26)22(14-18-9-5-4-8-17(18)2)11-7-13-24(16-22)20(25)19-10-6-12-23-15-19/h4-6,8-10,12,15H,3,7,11,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyUHLLCXKRJYENOS-QFIPXVFZSA-N
MW366.46 g/mol
LogP3.42
Rot. Bonds5

About ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 26331861) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
PubChem CID26331861
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C22H26N2O3/c1-3-27-21(26)22(14-18-9-5-4-8-17(18)2)11-7-13-24(16-22)20(25)19-10-6-12-23-15-19/h4-6,8-10,12,15H,3,7,11,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyUHLLCXKRJYENOS-QFIPXVFZSA-N
XLogP3.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45172161
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
CID 26401868
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
(3R)-N-ethyl-3-[[4-(4-methylphenyl)phenyl]methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92592083
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate (CID 26331861) is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cccnc2)C1.
What is the InChIKey of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is UHLLCXKRJYENOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-27-21(26)22(14-18-9-5-4-8-17(18)2)11-7-13-24(16-22)20(25)19-10-6-12-23-15-19/h4-6,8-10,12,15H,3,7,11,13-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 26331861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).