tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate

C15H21ClN2O2 — CID 51556790

IUPACtert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-10-13(18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyBYPYEMNCKKTEFT-CYBMUJFWSA-N
MW296.80 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate

tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate (PubChem CID 51556790) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
PubChem CID51556790
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-10-13(18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyBYPYEMNCKKTEFT-CYBMUJFWSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 175980399
tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 175988477
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
CID 175814346
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
CID 174681084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate (CID 51556790) is tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is BYPYEMNCKKTEFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-10-13(18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 51556790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).