tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

C21H32N2O5S — CID 141480016

IUPACtert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)csc2C)C1
InChIInChI=1S/C21H32N2O5S/c1-7-27-17(24)11-15-8-9-23(20(26)28-21(4,5)6)16(10-15)19(25)22-18-13(2)12-29-14(18)3/h12,15-16H,7-11H2,1-6H3,(H,22,25)/t15?,16-/m0/s1
InChIKeyJVRRAPAERISZQY-LYKKTTPLSA-N
MW424.56 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 141480016) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID141480016
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nametert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)csc2C)C1
InChIInChI=1S/C21H32N2O5S/c1-7-27-17(24)11-15-8-9-23(20(26)28-21(4,5)6)16(10-15)19(25)22-18-13(2)12-29-14(18)3/h12,15-16H,7-11H2,1-6H3,(H,22,25)/t15?,16-/m0/s1
InChIKeyJVRRAPAERISZQY-LYKKTTPLSA-N
XLogP4.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 156775878
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
(2S,4S)-4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 142268518
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
(2R,6S)-2-N,6-N-bis(2,4-dimethylthiophen-3-yl)-1-propylpiperidine-2,6-dicarboxamide
CID 141479943
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
CID 156775810
ethyl 2-[(2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]piperidin-4-yl]butanoate
CID 141479973
tert-butyl 4-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 67539858
tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate (CID 141480016) is tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate is CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc2c(C)csc2C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is JVRRAPAERISZQY-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-7-27-17(24)11-15-8-9-23(20(26)28-21(4,5)6)16(10-15)19(25)22-18-13(2)12-29-14(18)3/h12,15-16H,7-11H2,1-6H3,(H,22,25)/t15?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,4-dimethylthiophen-3-yl)carbamoyl]-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 141480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).