[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate

C22H26N2O3 — CID 118459842

IUPAC[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate
SMILESCNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H](C)CN1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-16-13-19(27-22(26)18-11-7-4-8-12-18)20(21(25)23-2)24(14-16)15-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,25)/t16-,19-,20-/m0/s1
InChIKeyXTKDNKJUISFDTA-VDGAXYAQSA-N
MW366.46 g/mol
LogP2.87
Rot. Bonds5

About [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate

[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate (PubChem CID 118459842) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate
PubChem CID118459842
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate
SMILESCNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H](C)CN1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-16-13-19(27-22(26)18-11-7-4-8-12-18)20(21(25)23-2)24(14-16)15-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,25)/t16-,19-,20-/m0/s1
InChIKeyXTKDNKJUISFDTA-VDGAXYAQSA-N
XLogP2.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate with MolForge

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Related Compounds

(2R,3R,4S,5R)-1-benzyl-3,4-difluoro-N,5-dimethylpiperidine-2-carboxamide
CID 118459844
[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
CID 118459832
[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The IUPAC name of [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate (CID 118459842) is [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate is CNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H](C)CN1Cc1ccccc1.
What is the InChIKey of [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The InChIKey is XTKDNKJUISFDTA-VDGAXYAQSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-13-19(27-22(26)18-11-7-4-8-12-18)20(21(25)23-2)24(14-16)15-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,25)/t16-,19-,20-/m0/s1.
What are the key properties of [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate has a molecular weight of 366.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate is sourced from PubChem (CID 118459842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).