tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate

C16H23ClN2O2 — CID 150433526

IUPACtert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyHKGVDENUOAFFAP-GFCCVEGCSA-N
MW310.83 g/mol
LogP3.79
Rot. Bonds1

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

tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 150433526) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID150433526
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyHKGVDENUOAFFAP-GFCCVEGCSA-N
XLogP3.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate (CID 150433526) is tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Cl)c1.
What is the InChIKey of tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is HKGVDENUOAFFAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 310.83 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 150433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).