tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate

C12H24N2O3S — CID 144760428

IUPACtert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
SMILESCSN1CCN(C(=O)OC(C)(C)C)CC1CCO
InChIInChI=1S/C12H24N2O3S/c1-12(2,3)17-11(16)13-6-7-14(18-4)10(9-13)5-8-15/h10,15H,5-9H2,1-4H3
InChIKeyVZMBTHMQCUEJTC-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.57
Rot. Bonds3

About tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate (PubChem CID 144760428) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
PubChem CID144760428
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
SMILESCSN1CCN(C(=O)OC(C)(C)C)CC1CCO
InChIInChI=1S/C12H24N2O3S/c1-12(2,3)17-11(16)13-6-7-14(18-4)10(9-13)5-8-15/h10,15H,5-9H2,1-4H3
InChIKeyVZMBTHMQCUEJTC-UHFFFAOYSA-N
XLogP1.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate (CID 144760428) is tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate is CSN1CCN(C(=O)OC(C)(C)C)CC1CCO.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate?
The InChIKey is VZMBTHMQCUEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-12(2,3)17-11(16)13-6-7-14(18-4)10(9-13)5-8-15/h10,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 144760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).