tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate

C15H20Cl2N2O2 — CID 71432777

IUPACtert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-7-18-12(9-19)10-5-4-6-11(16)13(10)17/h4-6,12,18H,7-9H2,1-3H3
InChIKeyUQFCGECXOICQHY-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate (PubChem CID 71432777) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
PubChem CID71432777
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Nametert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-7-18-12(9-19)10-5-4-6-11(16)13(10)17/h4-6,12,18H,7-9H2,1-3H3
InChIKeyUQFCGECXOICQHY-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57372185
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
3-(2-chlorophenyl)piperazine-1-carboxylic acid
CID 174410576
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate (CID 71432777) is tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2cccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate?
The InChIKey is UQFCGECXOICQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-7-18-12(9-19)10-5-4-6-11(16)13(10)17/h4-6,12,18H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate has a molecular weight of 331.24 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 71432777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).