tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate

C16H33N3O5S — CID 166152713

IUPACtert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate
SMILESCS(=O)OCCN1CCN(CC2CN(C(=O)OC(C)(C)C)C2)CC1.O
InChIInChI=1S/C16H31N3O4S.H2O/c1-16(2,3)23-15(20)19-12-14(13-19)11-18-7-5-17(6-8-18)9-10-22-24(4)21;/h14H,5-13H2,1-4H3;1H2
InChIKeyIZCQFZHOVPBXRW-UHFFFAOYSA-N
MW379.52 g/mol
LogP-0.04
Rot. Bonds6

About tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate

tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate (PubChem CID 166152713) has the molecular formula C16H33N3O5S and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate
PubChem CID166152713
Molecular FormulaC16H33N3O5S
Molecular Weight379.52 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate
SMILESCS(=O)OCCN1CCN(CC2CN(C(=O)OC(C)(C)C)C2)CC1.O
InChIInChI=1S/C16H31N3O4S.H2O/c1-16(2,3)23-15(20)19-12-14(13-19)11-18-7-5-17(6-8-18)9-10-22-24(4)21;/h14H,5-13H2,1-4H3;1H2
InChIKeyIZCQFZHOVPBXRW-UHFFFAOYSA-N
XLogP-0.04
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate?
The IUPAC name of tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate (CID 166152713) is tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate.
What is the SMILES notation for tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate?
The canonical SMILES for tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate is CS(=O)OCCN1CCN(CC2CN(C(=O)OC(C)(C)C)C2)CC1.O.
What is the InChIKey of tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate?
The InChIKey is IZCQFZHOVPBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4S.H2O/c1-16(2,3)23-15(20)19-12-14(13-19)11-18-7-5-17(6-8-18)9-10-22-24(4)21;/h14H,5-13H2,1-4H3;1H2.
What are the key properties of tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate?
tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate has a molecular weight of 379.52 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate is sourced from PubChem (CID 166152713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).