methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate

C21H32N2O3 — CID 156775810

IUPACmethyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
SMILESCCCCN1CCC(CC(=O)OC)C[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H32N2O3/c1-5-6-11-23-12-10-17(14-19(24)26-4)13-18(23)21(25)22-20-15(2)8-7-9-16(20)3/h7-9,17-18H,5-6,10-14H2,1-4H3,(H,22,25)/t17?,18-/m0/s1
InChIKeyNXSQGSHLRBVFEU-ZVAWYAOSSA-N
MW360.50 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate

methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate (PubChem CID 156775810) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
PubChem CID156775810
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Namemethyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
SMILESCCCCN1CCC(CC(=O)OC)C[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H32N2O3/c1-5-6-11-23-12-10-17(14-19(24)26-4)13-18(23)21(25)22-20-15(2)8-7-9-16(20)3/h7-9,17-18H,5-6,10-14H2,1-4H3,(H,22,25)/t17?,18-/m0/s1
InChIKeyNXSQGSHLRBVFEU-ZVAWYAOSSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite
CID 178083121
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 156775878
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2S,5S)-1-butyl-N-(2,6-dimethylphenyl)-5-fluoropiperidine-2-carboxamide
CID 155930418
1-butyl-N-[2-(fluoromethyl)-6-methylphenyl]piperidine-2-carboxamide
CID 122503909
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate (CID 156775810) is methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate is CCCCN1CCC(CC(=O)OC)C[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate?
The InChIKey is NXSQGSHLRBVFEU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-6-11-23-12-10-17(14-19(24)26-4)13-18(23)21(25)22-20-15(2)8-7-9-16(20)3/h7-9,17-18H,5-6,10-14H2,1-4H3,(H,22,25)/t17?,18-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate?
methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate has a molecular weight of 360.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 156775810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).