(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate

C15H22N2O4S — CID 7146175

IUPAC(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate
SMILESCC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cccs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyKWTSCMYQUNEKPA-GFCCVEGCSA-N
MW326.42 g/mol
LogP-0.33
Rot. Bonds3

About (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate (PubChem CID 7146175) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate
PubChem CID7146175
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate
SMILESCC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cccs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyKWTSCMYQUNEKPA-GFCCVEGCSA-N
XLogP-0.33
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate with MolForge

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Related Compounds

(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
CID 7146133
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 4-(thiophen-2-ylcarbamoyl)piperazine-1-carboxylate
CID 108889284
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
tert-butyl 3-(1-thiophen-2-ylpropylamino)azetidine-1-carboxylate
CID 63303145
tert-butyl 2-[(2R)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329132
tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate?
The IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate (CID 7146175) is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate.
What is the SMILES notation for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate?
The canonical SMILES for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate is CC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cccs2)CC1.
What is the InChIKey of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate?
The InChIKey is KWTSCMYQUNEKPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate?
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate has a molecular weight of 326.42 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate is sourced from PubChem (CID 7146175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).