tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate

C13H26N2O3 — CID 95777078

IUPACtert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CCCO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-11-10-14(6-5-9-16)7-8-15(11)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyJILRAMXFENVYNK-LLVKDONJSA-N
MW258.36 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate (PubChem CID 95777078) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
PubChem CID95777078
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CCCO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-11-10-14(6-5-9-16)7-8-15(11)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyJILRAMXFENVYNK-LLVKDONJSA-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 (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
CID 124861141
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl (2S)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124734212
tert-butyl (2R)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124621241
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate (CID 95777078) is tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CCCO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is JILRAMXFENVYNK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11-10-14(6-5-9-16)7-8-15(11)12(17)18-13(2,3)4/h11,16H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-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 (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 95777078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).