tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate

C12H23ClN2O3 — CID 66954028

IUPACtert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](O)CCl)CC1
InChIInChI=1S/C12H23ClN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCIMXORQXDVURBQ-JTQLQIEISA-N
MW278.78 g/mol
LogP1.14
Rot. Bonds3

About tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 66954028) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID66954028
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Nametert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](O)CCl)CC1
InChIInChI=1S/C12H23ClN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCIMXORQXDVURBQ-JTQLQIEISA-N
XLogP1.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
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-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
CID 155146596
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazine-1-carboxylate
CID 106992256
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-[2-methyl-4-(methylamino)butyl]piperazine-1-carboxylate
CID 166459047
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate (CID 66954028) is tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H](O)CCl)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is CIMXORQXDVURBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23ClN2O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 278.78 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 66954028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).