tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate

C13H26N2O3 — CID 124576249

IUPACtert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
SMILESCC[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-5-11(16)10-14-6-8-15(9-7-14)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyBGBWZMDSNXKRNP-NSHDSACASA-N
MW258.36 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate (PubChem CID 124576249) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
PubChem CID124576249
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
SMILESCC[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-5-11(16)10-14-6-8-15(9-7-14)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyBGBWZMDSNXKRNP-NSHDSACASA-N
XLogP1.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
CID 66954028
tert-butyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazine-1-carboxylate
CID 95635851
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazine-1-carboxylate
CID 106992256
tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 107263980
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-[2-methyl-4-(methylamino)butyl]piperazine-1-carboxylate
CID 166459047
tert-butyl (2S)-4-[(2R)-2-hydroxybutyl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 126653266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate (CID 124576249) is tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate is CC[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate?
The InChIKey is BGBWZMDSNXKRNP-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(16)10-14-6-8-15(9-7-14)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate is sourced from PubChem (CID 124576249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).