tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

C22H32N2O5 — CID 156775878

IUPACtert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)cccc2C)C1
InChIInChI=1S/C22H32N2O5/c1-14-8-7-9-15(2)19(14)23-20(26)17-12-16(13-18(25)28-6)10-11-24(17)21(27)29-22(3,4)5/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyRSIXWBIKSNUFRE-DJNXLDHESA-N
MW404.51 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 156775878) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID156775878
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)cccc2C)C1
InChIInChI=1S/C22H32N2O5/c1-14-8-7-9-15(2)19(14)23-20(26)17-12-16(13-18(25)28-6)10-11-24(17)21(27)29-22(3,4)5/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyRSIXWBIKSNUFRE-DJNXLDHESA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 141480016
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
CID 156775810
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (CID 156775878) is tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is COC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)cccc2C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is RSIXWBIKSNUFRE-DJNXLDHESA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14-8-7-9-15(2)19(14)23-20(26)17-12-16(13-18(25)28-6)10-11-24(17)21(27)29-22(3,4)5/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156775878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).