tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate

C15H22N2O3S — CID 97176950

IUPACtert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2cccs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11-10-16(13(18)12-6-5-9-21-12)7-8-17(11)14(19)20-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyCCKLGNIRNUXQPT-NSHDSACASA-N
MW310.42 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 97176950) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID97176950
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2cccs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11-10-16(13(18)12-6-5-9-21-12)7-8-17(11)14(19)20-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyCCKLGNIRNUXQPT-NSHDSACASA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl 4-(4-bromo-1,3-thiazole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 175469661
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate (CID 97176950) is tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)c2cccs2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is CCKLGNIRNUXQPT-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-10-16(13(18)12-6-5-9-21-12)7-8-17(11)14(19)20-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 97176950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).