ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate

C19H30N2O4S — CID 169115223

IUPACditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccsc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-13-10-21(17(23)25-19(5,6)7)15(14-8-9-26-12-14)11-20(13)16(22)24-18(2,3)4/h8-9,12-13,15H,10-11H2,1-7H3/t13-,15-/m1/s1
InChIKeyXSWYZXVOEUFCOD-UKRRQHHQSA-N
MW382.53 g/mol
LogP4.67
Rot. Bonds1

About ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate

ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate (PubChem CID 169115223) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
PubChem CID169115223
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nameditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccsc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-13-10-21(17(23)25-19(5,6)7)15(14-8-9-26-12-14)11-20(13)16(22)24-18(2,3)4/h8-9,12-13,15H,10-11H2,1-7H3/t13-,15-/m1/s1
InChIKeyXSWYZXVOEUFCOD-UKRRQHHQSA-N
XLogP4.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 169115328
tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590708
tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
CID 158645292
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate (CID 169115223) is ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccsc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate?
The InChIKey is XSWYZXVOEUFCOD-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-13-10-21(17(23)25-19(5,6)7)15(14-8-9-26-12-14)11-20(13)16(22)24-18(2,3)4/h8-9,12-13,15H,10-11H2,1-7H3/t13-,15-/m1/s1.
What are the key properties of ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate?
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate has a molecular weight of 382.53 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 169115223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).