tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane

C17H27ClN2O2 — CID 178158418

IUPACtert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O2.C2H6/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3
InChIKeyGLZIGDPEHMOLPB-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane (PubChem CID 178158418) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
PubChem CID178158418
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O2.C2H6/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3
InChIKeyGLZIGDPEHMOLPB-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane (CID 178158418) is tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane?
The InChIKey is GLZIGDPEHMOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.C2H6/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane?
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane has a molecular weight of 326.87 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 178158418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).