tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate

C18H25ClN2O3 — CID 127118642

IUPACtert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-10-20(11-13-21)16(22)9-6-14-4-7-15(19)8-5-14/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyODGGHNNUMSALPS-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 127118642) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
PubChem CID127118642
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-10-20(11-13-21)16(22)9-6-14-4-7-15(19)8-5-14/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyODGGHNNUMSALPS-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 119050189
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 108569833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate (CID 127118642) is tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is ODGGHNNUMSALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(23)21-12-10-20(11-13-21)16(22)9-6-14-4-7-15(19)8-5-14/h4-5,7-8H,6,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 127118642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).