tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate

C15H19ClN2O3 — CID 67112342

IUPACtert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C15H19ClN2O3/c1-15(2,3)21-14(20)17-8-9-18(13(19)10-17)12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3
InChIKeyIGTVFCUBLJMFPV-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate

tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate (PubChem CID 67112342) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
PubChem CID67112342
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C15H19ClN2O3/c1-15(2,3)21-14(20)17-8-9-18(13(19)10-17)12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3
InChIKeyIGTVFCUBLJMFPV-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
CID 18691017
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate
CID 58945845
tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
1-(2-chlorophenyl)-4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperazin-2-one
CID 70774838
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 96582137
tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
CID 68729639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate (CID 67112342) is tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2Cl)C(=O)C1.
What is the InChIKey of tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is IGTVFCUBLJMFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2,3)21-14(20)17-8-9-18(13(19)10-17)12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate?
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67112342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).