tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate

C22H30FN3O4S — CID 89414901

IUPACtert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCC(=O)SCC1CN(C(=O)OC(C)(C)C)CCN1CC(O)c1ccc(F)c(C#N)c1C
InChIInChI=1S/C22H30FN3O4S/c1-14-17(6-7-19(23)18(14)10-24)20(28)12-25-8-9-26(21(29)30-22(3,4)5)11-16(25)13-31-15(2)27/h6-7,16,20,28H,8-9,11-13H2,1-5H3
InChIKeySBGGWWIBVJMXPF-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate

tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate (PubChem CID 89414901) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
PubChem CID89414901
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCC(=O)SCC1CN(C(=O)OC(C)(C)C)CCN1CC(O)c1ccc(F)c(C#N)c1C
InChIInChI=1S/C22H30FN3O4S/c1-14-17(6-7-19(23)18(14)10-24)20(28)12-25-8-9-26(21(29)30-22(3,4)5)11-16(25)13-31-15(2)27/h6-7,16,20,28H,8-9,11-13H2,1-5H3
InChIKeySBGGWWIBVJMXPF-UHFFFAOYSA-N
XLogP3.24
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
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8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
CID 71271633
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
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tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
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tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
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tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 130439328
tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
CID 144537886
tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 71629066
tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
CID 177062832
[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
CID 144867837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate (CID 89414901) is tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate is CC(=O)SCC1CN(C(=O)OC(C)(C)C)CCN1CC(O)c1ccc(F)c(C#N)c1C.
What is the InChIKey of tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The InChIKey is SBGGWWIBVJMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-14-17(6-7-19(23)18(14)10-24)20(28)12-25-8-9-26(21(29)30-22(3,4)5)11-16(25)13-31-15(2)27/h6-7,16,20,28H,8-9,11-13H2,1-5H3.
What are the key properties of tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 89414901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).